B. Milićević, M. Ivanovic, B. Stojanovic, N. Filipovic
Biophysical muscle models, often called Huxley-type models, are based on the underlying physiology of muscles, making them suitable for modeling non-uniform and unsteady contractions. This kind of model can be computationally intensive, which makes the usage of large-scale simulations difficult. To enable more efficient usage of the Huxley muscle model, we created a data-driven surrogate model, which behaves similarly to the original Huxley muscle model, but it requires significantly less computational power. From several numerical simulations, we acquired a lot of data and trained deep neural networks so that the behavior of the neural network resembles the behavior of the Huxley model. Since muscle models are history-dependent we used time series as an input and we trained a recurrent neural network to produce stress and instantaneous stiffness. The real challenge was to get the neural network to predict these values precisely enough for the numerical simulation to work properly and produce accurate results. In our work, we showed results obtained with the original Huxley model and surrogate Huxley model for several muscle twitch contractions. Based on similarities between the surrogate model and the original model we can conclude that the surrogate has the potential to replace the original model within numerical simulations.
{"title":"HUXLEY SURROGATE MODEL FOR TWITCH MUSCLE CONTRACTION","authors":"B. Milićević, M. Ivanovic, B. Stojanovic, N. Filipovic","doi":"10.46793/iccbi21.239m","DOIUrl":"https://doi.org/10.46793/iccbi21.239m","url":null,"abstract":"Biophysical muscle models, often called Huxley-type models, are based on the underlying physiology of muscles, making them suitable for modeling non-uniform and unsteady contractions. This kind of model can be computationally intensive, which makes the usage of large-scale simulations difficult. To enable more efficient usage of the Huxley muscle model, we created a data-driven surrogate model, which behaves similarly to the original Huxley muscle model, but it requires significantly less computational power. From several numerical simulations, we acquired a lot of data and trained deep neural networks so that the behavior of the neural network resembles the behavior of the Huxley model. Since muscle models are history-dependent we used time series as an input and we trained a recurrent neural network to produce stress and instantaneous stiffness. The real challenge was to get the neural network to predict these values precisely enough for the numerical simulation to work properly and produce accurate results. In our work, we showed results obtained with the original Huxley model and surrogate Huxley model for several muscle twitch contractions. Based on similarities between the surrogate model and the original model we can conclude that the surrogate has the potential to replace the original model within numerical simulations.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89603082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dušica M Simijonović, M. Antonijević, Edina H. Avdović, Z. Petrović, Z. Marković
The protein that controls cell differentiation in acute myeloid leukemia is MCL-1. High-level of this protein causes the carcinogenesis. In this paper inhibitory effect of two coumarin benzoylhydrazones,(E)-2-hydroxy-N’-(1-(2-oxo-2H-chromen-3-yl)ethylidene)benzohydrazide (A) and (E)-4-hydroxy-N’-(1-(2-oxo-2H-chromen-3-yl)ethylidene)benzohydrazide (B) against MCL-1 protein was investigated. For this purpose, a molecular docking simulations were used. The obtained results showed that compound A showed better activity than compound B. Also, the docking simulations against MCL-1 protein were performed for melphalan or (2S)-2-amino- 3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid and two 4-chlorocoumarin benzoylhydrazone derivatives, N′-[(E)-(4-chloro-2-oxo-2H-chromen-3-yl)- methylidene]benzohydrazide (4a) and N′-[(E)-(4-chloro-2-oxo-2H-chromen-3-yl)- methylidene]-4-hydroxybenzohydrazide (4b). In this study, melphalan as a chemotherapy drug commonly used in treating multiple myeloma and compounds 4a and 4b as structurally similar compounds with A and B were used as reference compounds. It was shown that these reference compounds exhibited similar activity as compound B. In addition, the potential toxicology of compounds A and B, as well as reference compounds was determined by the ProTox-II webserver. The results revealed that compounds A and B are 3 to 5 times lower toxic than reference compounds.
{"title":"INHIBITORY EFFECT OF COUMARIN BENZOYLHYDRAZONES ON MCL-1 PROTEIN","authors":"Dušica M Simijonović, M. Antonijević, Edina H. Avdović, Z. Petrović, Z. Marković","doi":"10.46793/iccbi21.442s","DOIUrl":"https://doi.org/10.46793/iccbi21.442s","url":null,"abstract":"The protein that controls cell differentiation in acute myeloid leukemia is MCL-1. High-level of this protein causes the carcinogenesis. In this paper inhibitory effect of two coumarin benzoylhydrazones,(E)-2-hydroxy-N’-(1-(2-oxo-2H-chromen-3-yl)ethylidene)benzohydrazide (A) and (E)-4-hydroxy-N’-(1-(2-oxo-2H-chromen-3-yl)ethylidene)benzohydrazide (B) against MCL-1 protein was investigated. For this purpose, a molecular docking simulations were used. The obtained results showed that compound A showed better activity than compound B. Also, the docking simulations against MCL-1 protein were performed for melphalan or (2S)-2-amino- 3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid and two 4-chlorocoumarin benzoylhydrazone derivatives, N′-[(E)-(4-chloro-2-oxo-2H-chromen-3-yl)- methylidene]benzohydrazide (4a) and N′-[(E)-(4-chloro-2-oxo-2H-chromen-3-yl)- methylidene]-4-hydroxybenzohydrazide (4b). In this study, melphalan as a chemotherapy drug commonly used in treating multiple myeloma and compounds 4a and 4b as structurally similar compounds with A and B were used as reference compounds. It was shown that these reference compounds exhibited similar activity as compound B. In addition, the potential toxicology of compounds A and B, as well as reference compounds was determined by the ProTox-II webserver. The results revealed that compounds A and B are 3 to 5 times lower toxic than reference compounds.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"431 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77813477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Markovic, V. Panic, Julijana D. Tadić, R. Pjanovic
Targeted drug delivery is powerful tool which researchers use to achieve safer and more efficient therapy of many diseases, including various types of cancer. Many chemotherapeutics are poorly water- soluble, so their encapsulation and targeted delivery remain quite challenge. Hydrogels based on poly(methacrylic acid) (PMAA) are widely investigated for targeted drug delivery due to their pH sensitivity, non-toxicity and biocompatibility. Still, due to the PMAA highly hydrophilic nature, PMAA can only be used for encapsulation and targeted delivery of water-soluble drugs. Our previous research was directed towards overcoming this limitation: PMAA was modified with amphiphilic protein – casein and poorly-water soluble model drug – caffeine – was encapsulated (PMAC). Present study is focused on investigation how variation of amount of one of the most important hydrogels network parameter such as crosslinker affect PMAC swelling properties and caffeine release. The group of hybrid hydrogels – PMAC – was synthesized with various amount of crosslinker: 0.4mol%, 0.8mol%, 1.6mol% and 3.2mol% with respect to methacrylic acid. Swelling behavior of hybrid hydrogels and caffeine release was investigated in two environments which simulated human stomach and intestines. Obtained results showed that targeted delivery of poorly water-soluble model drug was achieved and that its release can be prolonged up to 24h. Also, kinetic of poorly water-soluble drug release can be easily modified only by changing crosslinker amount. PMAC hybrid hydrogels have huge potential for targeted delivery of poorly water-soluble active substances.
{"title":"EFFECT OF CROSSLINKER AMOUNT ON HYBRID HYDROGELS SWELLING AND DRUG RELEASE","authors":"M. Markovic, V. Panic, Julijana D. Tadić, R. Pjanovic","doi":"10.46793/iccbi21.125m","DOIUrl":"https://doi.org/10.46793/iccbi21.125m","url":null,"abstract":"Targeted drug delivery is powerful tool which researchers use to achieve safer and more efficient therapy of many diseases, including various types of cancer. Many chemotherapeutics are poorly water- soluble, so their encapsulation and targeted delivery remain quite challenge. Hydrogels based on poly(methacrylic acid) (PMAA) are widely investigated for targeted drug delivery due to their pH sensitivity, non-toxicity and biocompatibility. Still, due to the PMAA highly hydrophilic nature, PMAA can only be used for encapsulation and targeted delivery of water-soluble drugs. Our previous research was directed towards overcoming this limitation: PMAA was modified with amphiphilic protein – casein and poorly-water soluble model drug – caffeine – was encapsulated (PMAC). Present study is focused on investigation how variation of amount of one of the most important hydrogels network parameter such as crosslinker affect PMAC swelling properties and caffeine release. The group of hybrid hydrogels – PMAC – was synthesized with various amount of crosslinker: 0.4mol%, 0.8mol%, 1.6mol% and 3.2mol% with respect to methacrylic acid. Swelling behavior of hybrid hydrogels and caffeine release was investigated in two environments which simulated human stomach and intestines. Obtained results showed that targeted delivery of poorly water-soluble model drug was achieved and that its release can be prolonged up to 24h. Also, kinetic of poorly water-soluble drug release can be easily modified only by changing crosslinker amount. PMAC hybrid hydrogels have huge potential for targeted delivery of poorly water-soluble active substances.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78083594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Discovery of the antitumor activity of platinum complex, cisplatin, cis-Pt(NH3)2Cl2, and later carboplatin and oxaliplatin, led to the intensive investigation of the potential antitumor activity of the huge number of platinum complexes. Furthermore, it is well-known that platinum complexes express toxicity, numerous side effects and resistance, so the scientists make a lot of efforts to synthetize, beside Pt(II) and Pt(IV), other non-platinum compounds with potential antitumor activity, such as Pd(II), Ru(II/III) and Au(III) complexes. The goal of this study is to summarize the results of the investigation of the interactions between some mononuclear, homo- and hetero-polynuclear Pt(II), Pd(II), Ru(II/III) and Au(III) complexes with different sulfur- and nitrogen-donor biologically relevant nucleophiles. Among mononuclear complexes, the compounds with aromatic terpy (tepyridine) or bpma (bis-(2- pyridylmethyl)amine) and aliphatic dien (diethylentriamine) nitrogen-containing inert ligands were studied. Different homo- and hetero-polynuclear complexes with pz (pyrazine) or 4,4’-bipy (4,4’- bipyridine) as bridging and mostly en (ethylenediamine), bipy (2,2’-bipyridine) and dach (trans-1,2- diaminocyclohexane) as inert ligands were studied as well. The research was focused on the connection between the structure and the mechanisms of interactions with different biomolecules, such as L- cysteine (L-Cys), L-methionine (L-Met), tripeptide glutathione (GSH), guanosine-5’-monophosphate (5’-GMP), DNA and bovine serum albumin (BSA). Some of these complexes were selected for in vitro studies of the cytotoxicity on different tumor cell lines. Observed results contribute a lot as a guidance for the future design and determination of the structure-activity relationship (SAR) of different transition metal ion complexes.
{"title":"TRANSITION METAL ION COMPLEXES AS POTENTIAL ANTITUMOR AGENTS","authors":"B. Petrović","doi":"10.46793/iccbi21.009p","DOIUrl":"https://doi.org/10.46793/iccbi21.009p","url":null,"abstract":"Discovery of the antitumor activity of platinum complex, cisplatin, cis-Pt(NH3)2Cl2, and later carboplatin and oxaliplatin, led to the intensive investigation of the potential antitumor activity of the huge number of platinum complexes. Furthermore, it is well-known that platinum complexes express toxicity, numerous side effects and resistance, so the scientists make a lot of efforts to synthetize, beside Pt(II) and Pt(IV), other non-platinum compounds with potential antitumor activity, such as Pd(II), Ru(II/III) and Au(III) complexes. The goal of this study is to summarize the results of the investigation of the interactions between some mononuclear, homo- and hetero-polynuclear Pt(II), Pd(II), Ru(II/III) and Au(III) complexes with different sulfur- and nitrogen-donor biologically relevant nucleophiles. Among mononuclear complexes, the compounds with aromatic terpy (tepyridine) or bpma (bis-(2- pyridylmethyl)amine) and aliphatic dien (diethylentriamine) nitrogen-containing inert ligands were studied. Different homo- and hetero-polynuclear complexes with pz (pyrazine) or 4,4’-bipy (4,4’- bipyridine) as bridging and mostly en (ethylenediamine), bipy (2,2’-bipyridine) and dach (trans-1,2- diaminocyclohexane) as inert ligands were studied as well. The research was focused on the connection between the structure and the mechanisms of interactions with different biomolecules, such as L- cysteine (L-Cys), L-methionine (L-Met), tripeptide glutathione (GSH), guanosine-5’-monophosphate (5’-GMP), DNA and bovine serum albumin (BSA). Some of these complexes were selected for in vitro studies of the cytotoxicity on different tumor cell lines. Observed results contribute a lot as a guidance for the future design and determination of the structure-activity relationship (SAR) of different transition metal ion complexes.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73154246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Cytokines are small proteins that participate in many interactions between cells of the immune system as well as between many tissue cells including tumors. Currently, there is no universal classification of cytokines and they can be analyzed based on the cells that produce them or based on the type of activity. Cytokines have been studied for many years in medicine firstly in cancer patients in serum, but also in many other diseases including inflammation or other autoimmune diseases or other pathological conditions. Cytokines are still being discovered, and for many of them the structure, biological action and genes responsible for their regulation have already been determined. Bearing in mind that the development of technology has been developing enormously in the last period and those new methods of cytokine determination in various fluids and micro-concentrations are available to us. Here, the aim is to focus on the specific possibilities of determination and analysis of cytokine values in different tissues including cell culture supernatants, in individual cells as well as their genetic regulation. However, to understand their complex action in biological systems, including the pleiotropic effect of cytokines showing some time the overlap in the actions various models of analysis and interpretation of the obtained data are recommended today. This is especially complex and problematic in recent times of understanding the cytokine gene regulation and especially the possibility of their prediction. To resolve these problems, numerous databases have been created on the previously available experimental data, although their connection is not yet very clear. In addition, using integration of data, it is expected predict some models and systems in a specific situation, although it is still very difficult. So, aims are predict values in definitive situation and compare with some standards. Therefore, new methods of interpretation and new programs for analysis have been created. We expect that based on the new possibilities of analysis, better results will be achieved and that the role of these mediators for individual or personalized diagnosis or therapy in biomedicine will be determined.
{"title":"POSSIBILITIES OF CYTOKINE DETERMINATION AND THEIR ANALYSIS IN VARIOUS TISSUES","authors":"V. Jurišić","doi":"10.46793/iccbi21.089j","DOIUrl":"https://doi.org/10.46793/iccbi21.089j","url":null,"abstract":"Cytokines are small proteins that participate in many interactions between cells of the immune system as well as between many tissue cells including tumors. Currently, there is no universal classification of cytokines and they can be analyzed based on the cells that produce them or based on the type of activity. Cytokines have been studied for many years in medicine firstly in cancer patients in serum, but also in many other diseases including inflammation or other autoimmune diseases or other pathological conditions. Cytokines are still being discovered, and for many of them the structure, biological action and genes responsible for their regulation have already been determined. Bearing in mind that the development of technology has been developing enormously in the last period and those new methods of cytokine determination in various fluids and micro-concentrations are available to us. Here, the aim is to focus on the specific possibilities of determination and analysis of cytokine values in different tissues including cell culture supernatants, in individual cells as well as their genetic regulation. However, to understand their complex action in biological systems, including the pleiotropic effect of cytokines showing some time the overlap in the actions various models of analysis and interpretation of the obtained data are recommended today. This is especially complex and problematic in recent times of understanding the cytokine gene regulation and especially the possibility of their prediction. To resolve these problems, numerous databases have been created on the previously available experimental data, although their connection is not yet very clear. In addition, using integration of data, it is expected predict some models and systems in a specific situation, although it is still very difficult. So, aims are predict values in definitive situation and compare with some standards. Therefore, new methods of interpretation and new programs for analysis have been created. We expect that based on the new possibilities of analysis, better results will be achieved and that the role of these mediators for individual or personalized diagnosis or therapy in biomedicine will be determined.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79716538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Modeling of heart wall deformation remains a challenge due to complex structure of tissue, which contains different group of cells and connective tissue. Muscle cells are dominant where, besides stresses coming from tissue deformation, active stresses are generated representing the load which produces heart motion and function. These cells form a helicoidal structure within so- called wall sheets and are considered as tissue fibers. Usual approach in the finite element (FE) discretization is to use 3D isoparametric elements. The dominant stresses lie in the sheet planes, while normal stresses in the wall normal directions are of the order smaller. Taking this stress state into account, we explore a possibility to model heart wall by membrane finite elements, hence considering the wall as a thick membrane (shell without bending effects). The membrane element is composite, containing layers over the thickness and variation of the direction of fibers. The formulated element is applied to a simplified left ventricle geometry to demonstrate a possibility to simulate heart mechanics by models which are much smaller and simpler for use than 3D conventional models.
{"title":"MEMBRANE FINITE ELEMENT FOR MODELING HEART WALL","authors":"M. Kojic","doi":"10.46793/iccbi21.040k","DOIUrl":"https://doi.org/10.46793/iccbi21.040k","url":null,"abstract":"Modeling of heart wall deformation remains a challenge due to complex structure of tissue, which contains different group of cells and connective tissue. Muscle cells are dominant where, besides stresses coming from tissue deformation, active stresses are generated representing the load which produces heart motion and function. These cells form a helicoidal structure within so- called wall sheets and are considered as tissue fibers. Usual approach in the finite element (FE) discretization is to use 3D isoparametric elements. The dominant stresses lie in the sheet planes, while normal stresses in the wall normal directions are of the order smaller. Taking this stress state into account, we explore a possibility to model heart wall by membrane finite elements, hence considering the wall as a thick membrane (shell without bending effects). The membrane element is composite, containing layers over the thickness and variation of the direction of fibers. The formulated element is applied to a simplified left ventricle geometry to demonstrate a possibility to simulate heart mechanics by models which are much smaller and simpler for use than 3D conventional models.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"79 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85956532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Cytochrome P450 17A1 (CYP17A1) is a critically important enzyme in humans that catalyzes the formation of all endogenous androgens. This enzyme is often considered a molecular target for the development of novel high efficient drugs against prostate cancer. In the present work, the random forest algorithm was used to conduct a QSAR study on 370 CYP17A1 ligands with different structures that were collected from the literature and databases, and a QSAR model was created based on the five important descriptors screened out – 2D adjacency and distance matrix descriptors, 2D atom counts and bond counts and 3D surface area, volume and shape descriptors. The model was verified by the test set (accuracy, specificity, sensitivity, F-measure, MCC, and AUC were calculated). It was revealed that the hydrophobic properties of the vdW surface of the ligand have a significant contribution to the activity prediction. The hydrophobic effect of the molecules may be aroused by the presence of the hydrophobic groups or aromatic rings in the molecules. The created QSAR model shows that the molecules with more aromatic rings have better activity. The accuracy of the model on the test set was 84%, precision – 81%, sensitivity – 93%, specificity – 72%, F-measure – 0.87, MCC – 0.67, AUC – 0.88. The model has good robustness and predictive ability and can be used to screen and discover new highly active CYP17A1 inhibitors.
{"title":"THE EXPLORATION OF CYP17A1 LIGAND SPACE BY THE QSAR MODEL","authors":"N. Boboriko, He Liying, Yaraslau U Dzichenka","doi":"10.46793/iccbi21.439b","DOIUrl":"https://doi.org/10.46793/iccbi21.439b","url":null,"abstract":"Cytochrome P450 17A1 (CYP17A1) is a critically important enzyme in humans that catalyzes the formation of all endogenous androgens. This enzyme is often considered a molecular target for the development of novel high efficient drugs against prostate cancer. In the present work, the random forest algorithm was used to conduct a QSAR study on 370 CYP17A1 ligands with different structures that were collected from the literature and databases, and a QSAR model was created based on the five important descriptors screened out – 2D adjacency and distance matrix descriptors, 2D atom counts and bond counts and 3D surface area, volume and shape descriptors. The model was verified by the test set (accuracy, specificity, sensitivity, F-measure, MCC, and AUC were calculated). It was revealed that the hydrophobic properties of the vdW surface of the ligand have a significant contribution to the activity prediction. The hydrophobic effect of the molecules may be aroused by the presence of the hydrophobic groups or aromatic rings in the molecules. The created QSAR model shows that the molecules with more aromatic rings have better activity. The accuracy of the model on the test set was 84%, precision – 81%, sensitivity – 93%, specificity – 72%, F-measure – 0.87, MCC – 0.67, AUC – 0.88. The model has good robustness and predictive ability and can be used to screen and discover new highly active CYP17A1 inhibitors.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91075667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Vraneš, J. Panić, S. Papović, Teodora Teona Borović, A. Tot, Nikolet Baganj, S. Gadžurić
In this work, the absorption spectra of cobalt(II) nitrate and bromide complexes in the composition 0.3Ca(NO3)2 – 0.7NH4NO3 – H2O have been investigated in the 400-800 nm range of wavelength at T = 328.15 K and atmospheric pressure P = 101.3 kPa. Spectra were recorded in solutions with variable water content (R = H2O/salt mole ratio; R = 1.0, 1.2 and 1.6). The blue shift of the absorption maximum with the water content increase (R) suggest simultaneous coordination by water molecules and nitrate ions. From an analysis of the spectra, it can be concluded that the following: [Co(NO3)4(H2O)2]2−, [Co(NO3)2Br2]2− and [CoBr4]2− complexes were formed. The overall stability constants of these complexes species spectra were calculated at T = 328.15 K.
{"title":"SPECTROPHOTOMETRIC INVESTIGATION OF COBALT BROMIDE COMPLEX FORMATION IN AQUEOUS CALCIUM NITRATE– AMMONIUM NITRATE MELTS AT T = 328.15 K. INFLUENCE OF WATER CONTENT","authors":"M. Vraneš, J. Panić, S. Papović, Teodora Teona Borović, A. Tot, Nikolet Baganj, S. Gadžurić","doi":"10.46793/iccbi21.454v","DOIUrl":"https://doi.org/10.46793/iccbi21.454v","url":null,"abstract":"In this work, the absorption spectra of cobalt(II) nitrate and bromide complexes in the composition 0.3Ca(NO3)2 – 0.7NH4NO3 – H2O have been investigated in the 400-800 nm range of wavelength at T = 328.15 K and atmospheric pressure P = 101.3 kPa. Spectra were recorded in solutions with variable water content (R = H2O/salt mole ratio; R = 1.0, 1.2 and 1.6). The blue shift of the absorption maximum with the water content increase (R) suggest simultaneous coordination by water molecules and nitrate ions. From an analysis of the spectra, it can be concluded that the following: [Co(NO3)4(H2O)2]2−, [Co(NO3)2Br2]2− and [CoBr4]2− complexes were formed. The overall stability constants of these complexes species spectra were calculated at T = 328.15 K.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88069880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
N. Nedeljković, V. Dobričić, M. Mijajlovic, G. Radić, M. Nikolic, A. Stanković, Z. Vujić
Masking the carboxyl group of naproxen with other functional groups may be a promising strategy to decrease its gastrointestinal toxicity. Thiourea moiety has been described as an important pharmacophore in a variety of pharmacologically active compounds, including anti-inflammatory, antiviral, anticancer, hypoglycemic and antimicrobial agents. Our research group has previously designed twenty novel thiourea derivatives of naproxen, containing amino acids (glycine, L-alanine, β-alanine, L-valine and L-phenylalanine – compounds 1,2,3,4 and 5, respectively), their methyl (6–10) and ethyl esters (11–15), as well as aromatic amines (16–20). Pharmacokinetic properties and druglikeness of these compounds were predicted using SwissADME web tool (http://www.swissadme.ch/). Predicted pharmacokinetic properties include potential for gastrointestinal absorption, blood-brain barrier permeability, skin permeability, transport mediated by P-glycoproteins and enzyme inhibitory potential. Druglikeness was evaluated using Lipinski’s, Ghose’s, Veber’s, Egan’s and Muegge’s rules, as well as on the basis of bioavailability score. All tested compounds had high-predicted gastrointestinal absorption and low blood-brain barrier permeability. Also, derivatives 2, 4, 7, 9, 10, 12, 14, 15 and 18 were predicted to be substrates for P-glycoprotein. Derivatives with aromatic amines (16–20) showed inhibitory potential against all tested CYP isoforms. Derivative 19 had the highest, while derivative 13 demonstrated the lowest predicted skin permeability. Finally, derivatives 1–12, except 5 and 10, have druglike structures, since they obey to all imposed rules.
{"title":"„IN SILICO“ PREDICTION OF PHARMACOKINETIC PROPERTIES AND DRUGLIKENESS OF NOVEL THIOUREA DERIVATIVES OF NAPROXEN","authors":"N. Nedeljković, V. Dobričić, M. Mijajlovic, G. Radić, M. Nikolic, A. Stanković, Z. Vujić","doi":"10.46793/iccbi21.371n","DOIUrl":"https://doi.org/10.46793/iccbi21.371n","url":null,"abstract":"Masking the carboxyl group of naproxen with other functional groups may be a promising strategy to decrease its gastrointestinal toxicity. Thiourea moiety has been described as an important pharmacophore in a variety of pharmacologically active compounds, including anti-inflammatory, antiviral, anticancer, hypoglycemic and antimicrobial agents. Our research group has previously designed twenty novel thiourea derivatives of naproxen, containing amino acids (glycine, L-alanine, β-alanine, L-valine and L-phenylalanine – compounds 1,2,3,4 and 5, respectively), their methyl (6–10) and ethyl esters (11–15), as well as aromatic amines (16–20). Pharmacokinetic properties and druglikeness of these compounds were predicted using SwissADME web tool (http://www.swissadme.ch/). Predicted pharmacokinetic properties include potential for gastrointestinal absorption, blood-brain barrier permeability, skin permeability, transport mediated by P-glycoproteins and enzyme inhibitory potential. Druglikeness was evaluated using Lipinski’s, Ghose’s, Veber’s, Egan’s and Muegge’s rules, as well as on the basis of bioavailability score. All tested compounds had high-predicted gastrointestinal absorption and low blood-brain barrier permeability. Also, derivatives 2, 4, 7, 9, 10, 12, 14, 15 and 18 were predicted to be substrates for P-glycoprotein. Derivatives with aromatic amines (16–20) showed inhibitory potential against all tested CYP isoforms. Derivative 19 had the highest, while derivative 13 demonstrated the lowest predicted skin permeability. Finally, derivatives 1–12, except 5 and 10, have druglike structures, since they obey to all imposed rules.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82715295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
G. Cvijanović, Marija D. Bajagić, V. Đukić, Nenad A. Đurić
The application of methods in the field of biophysics, such as the pulsating electromagnetic field (PEMP) to biological organisms, many studies are performed that indicate specific changes and efficient action on various biochemical processes of cells in plants. The obtained results do not depend only on the plant species, but also on the climatic conditions, agrotechnical measures and exposure time, intensity and nature of the fields used in the research. The aim of the study was the effect of stimulation of soybean seeds with PEMP. Soybean seeds are rich in quality proteins, oils and fats. The three-year research period 2013-2015 implied different agrometeorological conditions. Soybean seeds of the Valjevka variety were used. Soybeans were grown with different amounts of organic granular poultry manure (control – no fertilization, 750 kg.ha-1 i 1300 kg.ha-1). Seed stimulation was performed before sowing with PEMP low frequency 15 Hz and exposure of 30 minutes. Seed stimulation efficiency was very pronounced because it statistically significantly (p <0.01) increased grain yield by 4.85% and protein content in grain by 3.52%.
{"title":"POSSIBILITY OF APPLICATION PULSATING ELECTROMAGNETIC FIELD IN A SAFER SOYBEAN PRODUCTION","authors":"G. Cvijanović, Marija D. Bajagić, V. Đukić, Nenad A. Đurić","doi":"10.46793/iccbi21.105c","DOIUrl":"https://doi.org/10.46793/iccbi21.105c","url":null,"abstract":"The application of methods in the field of biophysics, such as the pulsating electromagnetic field (PEMP) to biological organisms, many studies are performed that indicate specific changes and efficient action on various biochemical processes of cells in plants. The obtained results do not depend only on the plant species, but also on the climatic conditions, agrotechnical measures and exposure time, intensity and nature of the fields used in the research. The aim of the study was the effect of stimulation of soybean seeds with PEMP. Soybean seeds are rich in quality proteins, oils and fats. The three-year research period 2013-2015 implied different agrometeorological conditions. Soybean seeds of the Valjevka variety were used. Soybeans were grown with different amounts of organic granular poultry manure (control – no fertilization, 750 kg.ha-1 i 1300 kg.ha-1). Seed stimulation was performed before sowing with PEMP low frequency 15 Hz and exposure of 30 minutes. Seed stimulation efficiency was very pronounced because it statistically significantly (p <0.01) increased grain yield by 4.85% and protein content in grain by 3.52%.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85946096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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