E. Rezaii, Leila Nazmi Miardan, M. Mahkam, M. Rezaii
Thymus species are well known as medicinal plants because of their biological and pharmacological properties. Thymus migricus Klokov & Desj. -Shos belongs to Lamiaceae. Young branches of this plant produce an essential oil that is abundant in potent and volatile compounds that have a variety of therapeutic uses. In this study, the natural composition of thymol in this plant’s essential oil was first detected with HPLC and Mass, and then the essential oil was extracted. The increase in the lipophilicity of the synthesized silylated derivatives was then examined by HPLC after numerous silylated derivatives of this phenolic compound were synthesized using various silylation reagents. These derivatives were then analyzed by FT-IR and 1HNMR analysis. The antibacterial activity of thymol with its silylated derivatives against gram-negative and gram-positive bacteria was next tested by diffusion method, after which the antioxidant activity of thymol with its silylated derivatives was assessed by two DPPH and FRAP methods.
{"title":"Silylation of thymol extracted from Thymus migricus essential oil, improvement of lipophilicity properties, and investigation of its pharmacological properties","authors":"E. Rezaii, Leila Nazmi Miardan, M. Mahkam, M. Rezaii","doi":"10.3233/mgc-230005","DOIUrl":"https://doi.org/10.3233/mgc-230005","url":null,"abstract":"Thymus species are well known as medicinal plants because of their biological and pharmacological properties. Thymus migricus Klokov & Desj. -Shos belongs to Lamiaceae. Young branches of this plant produce an essential oil that is abundant in potent and volatile compounds that have a variety of therapeutic uses. In this study, the natural composition of thymol in this plant’s essential oil was first detected with HPLC and Mass, and then the essential oil was extracted. The increase in the lipophilicity of the synthesized silylated derivatives was then examined by HPLC after numerous silylated derivatives of this phenolic compound were synthesized using various silylation reagents. These derivatives were then analyzed by FT-IR and 1HNMR analysis. The antibacterial activity of thymol with its silylated derivatives against gram-negative and gram-positive bacteria was next tested by diffusion method, after which the antioxidant activity of thymol with its silylated derivatives was assessed by two DPPH and FRAP methods.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73948689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In order to obtain higher power conversion performance in dye-sensitized solar cells, phthalocyanine compounds (ZnPc-1 and ZnPc-2) containing electron donor methoxy groups and aldehyde groups as anchors were synthesized in this study. The photovoltaic and electrochemical properties of these compounds were studied and their applicability as photosensitizers in DSSCs was investigated. The photovoltaic cell efficiencies (PCE) of the devices were in the range of 0.43–0.76 % under simulated AM 1.5 solar irradiation of 100 mW/cm2. Considering the photovoltaic performance of the produced DSSC devices, the anchor group and the chelate effect, it was observed that the efficiency increased, respectively, ZnPc-1 < ZnPc-2. The highest PCE value of 0.76 % was obtained with asymmetric ZnPc-2 based DSSC under. It has been explained that methoxy groups are electron donors and contribute to intramolecular electron mobility and that better electron transfer with single aldehyde anchor increases cell efficiency. In addition, the increase in the number of methoxy groups with known donor properties on the molecule also contributed to the increase in cell efficiency by increasing electron transfer. All compounds synthesized were characterized using FTIR, UV-vis and MS spectroscopic data.
{"title":"Investigation of the effect of dye sensitized solar cell efficiency of donor and anchor groups in phthalocyanine compounds","authors":"B. Karadoğan, I. Erden","doi":"10.3233/mgc-220129","DOIUrl":"https://doi.org/10.3233/mgc-220129","url":null,"abstract":" In order to obtain higher power conversion performance in dye-sensitized solar cells, phthalocyanine compounds (ZnPc-1 and ZnPc-2) containing electron donor methoxy groups and aldehyde groups as anchors were synthesized in this study. The photovoltaic and electrochemical properties of these compounds were studied and their applicability as photosensitizers in DSSCs was investigated. The photovoltaic cell efficiencies (PCE) of the devices were in the range of 0.43–0.76 % under simulated AM 1.5 solar irradiation of 100 mW/cm2. Considering the photovoltaic performance of the produced DSSC devices, the anchor group and the chelate effect, it was observed that the efficiency increased, respectively, ZnPc-1 < ZnPc-2. The highest PCE value of 0.76 % was obtained with asymmetric ZnPc-2 based DSSC under. It has been explained that methoxy groups are electron donors and contribute to intramolecular electron mobility and that better electron transfer with single aldehyde anchor increases cell efficiency. In addition, the increase in the number of methoxy groups with known donor properties on the molecule also contributed to the increase in cell efficiency by increasing electron transfer. All compounds synthesized were characterized using FTIR, UV-vis and MS spectroscopic data.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82291294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Doroudi, Raziye Saeidi Rashk Oliaei, L. Khorsandi, M. T. Tahmasebi Birgani, Amanollah Zarei Ahmady
Flavonoids have many biological properties, such as anticancer activity. Chalcones, one of their subunits, attribute their biological activity to their enone part. The presence of dinitrophenyl group in bischalcone because of its radiosensitivity property is important. Radiosensitivity property reduces radiation time in cancer patients and reduces damage to their healthy tissues. In this regard, 2,4-dinitrophenyl bischalcones were synthesized. The presence of 2,4-dinitrobenzaldehyde as a fixed component in synthesis pathway, leads to a reduction in yield of synthesis by common catalysts. Therefore, in this study, for bis-chalone synthesis, we used Graphene Oxide/Fe3O4/L-Proline nanocomposite as a green recoverable bifunctional organocatalyst. This catalyst was recovered simply by applying an external magnet and reused for eight runs. In this research, chalcones and asymmetric bis-chalcones have been synthesized with diverse substitutes in high yields (78–97%). Also, short reaction times (10–82 min), and simple experimental procedures with easy work-up are advantages of the introduced procedure. The synthesized compounds were characterized by melting point and analytical techniques. The chemical structures of synthesized compounds were confirmed by means of IR, 1HNMR, and 13CNMR.
黄酮类化合物具有许多生物学特性，如抗癌活性。查尔酮是其亚基之一，其生物活性归因于其烯酮部分。双查尔酮中二硝基苯基的存在对其放射敏感性具有重要意义。放射敏感性减少了癌症患者的辐射时间，减少了对其健康组织的损害。在此基础上合成了2,4-二硝基苯双查尔酮。2,4-二硝基苯甲醛作为固定组分存在于合成途径中，导致普通催化剂合成产率降低。因此，在本研究中，我们使用氧化石墨烯/Fe3O4/ l -脯氨酸纳米复合材料作为绿色可回收双功能有机催化剂来合成双氯酮。该催化剂仅通过施加外部磁铁即可回收，并重复使用了8次。本研究以不同的取代物合成了查尔酮和不对称双查尔酮，收率高达78-97%。此外，该方法的优点是反应时间短(10-82分钟)，实验程序简单，易于操作。用熔点和分析技术对合成的化合物进行了表征。合成化合物的化学结构通过IR、1HNMR和13CNMR进行了确证。
{"title":"Green synthesis of 2,4-dinitro-substituted bischalcones using bifunctional magnetic nanocatalyst","authors":"A. Doroudi, Raziye Saeidi Rashk Oliaei, L. Khorsandi, M. T. Tahmasebi Birgani, Amanollah Zarei Ahmady","doi":"10.3233/mgc-220085","DOIUrl":"https://doi.org/10.3233/mgc-220085","url":null,"abstract":"Flavonoids have many biological properties, such as anticancer activity. Chalcones, one of their subunits, attribute their biological activity to their enone part. The presence of dinitrophenyl group in bischalcone because of its radiosensitivity property is important. Radiosensitivity property reduces radiation time in cancer patients and reduces damage to their healthy tissues. In this regard, 2,4-dinitrophenyl bischalcones were synthesized. The presence of 2,4-dinitrobenzaldehyde as a fixed component in synthesis pathway, leads to a reduction in yield of synthesis by common catalysts. Therefore, in this study, for bis-chalone synthesis, we used Graphene Oxide/Fe3O4/L-Proline nanocomposite as a green recoverable bifunctional organocatalyst. This catalyst was recovered simply by applying an external magnet and reused for eight runs. In this research, chalcones and asymmetric bis-chalcones have been synthesized with diverse substitutes in high yields (78–97%). Also, short reaction times (10–82 min), and simple experimental procedures with easy work-up are advantages of the introduced procedure. The synthesized compounds were characterized by melting point and analytical techniques. The chemical structures of synthesized compounds were confirmed by means of IR, 1HNMR, and 13CNMR.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80857288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The developments of pH–sensitive liposomes which are stable at physiological pH i.e. (6.8–7.4) have not explored much up until now. These lipid vesicles will go through destabilization and attain fusogenic properties in acidic conditions leading to liberation of aqueous contents. Carboplatin, included in the family of alkylating agent was found to exhibit adverse effects like myelo suppression, ion thrombocytopenia and leucopenia. Therefore, in order to circumvent these effects, carboplatin pH-sensitive liposomes for specific delivery is the ideal criteria and it poses a great challenge since the water-soluble drugs exhibited very low entrapment efficiency. The essential portion of study was evaluated using the Design Expert software 8. The pH-sensitive liposomes were optimized using Central composite design and one factor Response surface model design method and were prepared by film hydration method. Two formulation variables like drug: lipid ratio (X1) and volume of hydration media (X2) used to vary at three different levels and the other three variables viz. temperature, speed of rotation and vacuum applied were kept constant. The Response surface and contour plots were figured to elicit the effects of interaction of variables on the overall entrapment efficiency. pH-sensitive liposomes of carboplatin have been regarded as a promising delivery systematic approach in order to target tumor tissue as evaluated by the pre-clinical studies in both in vitro and ex-vivo conditions.
{"title":"Formulation optimization of pH-sensitive liposomes based drug delivery of Carboplatin and anti-proliferative evaluation against A549 (human lung carcinoma) cell lines","authors":"Preeti Aneja, Prabha Negi, Shivali Aneja, Suyog Rajendra Garad, Sunil Kumar","doi":"10.3233/mgc-220078","DOIUrl":"https://doi.org/10.3233/mgc-220078","url":null,"abstract":"The developments of pH–sensitive liposomes which are stable at physiological pH i.e. (6.8–7.4) have not explored much up until now. These lipid vesicles will go through destabilization and attain fusogenic properties in acidic conditions leading to liberation of aqueous contents. Carboplatin, included in the family of alkylating agent was found to exhibit adverse effects like myelo suppression, ion thrombocytopenia and leucopenia. Therefore, in order to circumvent these effects, carboplatin pH-sensitive liposomes for specific delivery is the ideal criteria and it poses a great challenge since the water-soluble drugs exhibited very low entrapment efficiency. The essential portion of study was evaluated using the Design Expert software 8. The pH-sensitive liposomes were optimized using Central composite design and one factor Response surface model design method and were prepared by film hydration method. Two formulation variables like drug: lipid ratio (X1) and volume of hydration media (X2) used to vary at three different levels and the other three variables viz. temperature, speed of rotation and vacuum applied were kept constant. The Response surface and contour plots were figured to elicit the effects of interaction of variables on the overall entrapment efficiency. pH-sensitive liposomes of carboplatin have been regarded as a promising delivery systematic approach in order to target tumor tissue as evaluated by the pre-clinical studies in both in vitro and ex-vivo conditions.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84430184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study aims to identify prospective chemistry teachers’ difficulties in comprehension of the subject of polar and nonpolar covalent bonding. In addition to that, attempts were also made to determine how they interpreted the nature of force in covalent bonding. The study was conducted in a qualitative research method. Three different concept cartoons were used for data collection. 15 prospective chemistry teachers were included in the study. All of the participants were chosen through a purposeful sampling method. The data collected were put to content analysis, consistent with the nature of qualitative research studies. Following the analyses, the prospective chemistry teachers’ levels of comprehension of the subject were revealed and the issue was discussed.
{"title":"Determination of comprehension levels of prospective chemistry teachers related to covalent bonding by using concept cartoons strategy","authors":"Şenol Şen, Senar Temel, Ö. Özcan","doi":"10.3233/mgc-220140","DOIUrl":"https://doi.org/10.3233/mgc-220140","url":null,"abstract":"This study aims to identify prospective chemistry teachers’ difficulties in comprehension of the subject of polar and nonpolar covalent bonding. In addition to that, attempts were also made to determine how they interpreted the nature of force in covalent bonding. The study was conducted in a qualitative research method. Three different concept cartoons were used for data collection. 15 prospective chemistry teachers were included in the study. All of the participants were chosen through a purposeful sampling method. The data collected were put to content analysis, consistent with the nature of qualitative research studies. Following the analyses, the prospective chemistry teachers’ levels of comprehension of the subject were revealed and the issue was discussed.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75505314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.
{"title":"Experimental and theoretical investigation of the effect of alkali (Li, Na and K) doping on the properties of nickel oxide thin films: Comparative study","authors":"H. Touhami, K. Almi, S. Lakel","doi":"10.3233/mgc-220130","DOIUrl":"https://doi.org/10.3233/mgc-220130","url":null,"abstract":"Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81347836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard, the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.
{"title":"Synthesis of cobalt aluminates by using the peel extracts of Citrus family species","authors":"F. T. S. Dumanli, Enis Muhammet Gul, E. Derun","doi":"10.3233/mgc-220099","DOIUrl":"https://doi.org/10.3233/mgc-220099","url":null,"abstract":"Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard, the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82774469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi
The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.
{"title":"Preparation, physicochemical characterization, molecular docking and biological activity of a novel schiff-base and organophosphorus schiff base with some transition metal(II) ions","authors":"Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi","doi":"10.3233/mgc-220101","DOIUrl":"https://doi.org/10.3233/mgc-220101","url":null,"abstract":"The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77049121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.
{"title":"Solubility of Mercaptopurine as an anti-cancer drug in green solvents by spectral studies and DFT","authors":"Mahsa Mahmoudi Karamjavan, A. M. Sefidan, M. Noei","doi":"10.3233/mgc-220087","DOIUrl":"https://doi.org/10.3233/mgc-220087","url":null,"abstract":"Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2023-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83631730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. Yamari, Ossama Abchir, H. Nour, M. El kouali, Samir CHTITA
To research, evaluate, and invent novel compounds that inhibit SARS-CoV-2 activity, a series of reported 39 substituted 9, 10-dihydrophenanthrene derivatives were subjected to a quantitative structure-activity relationship (QSAR) study. Gaussian 09 and ChemOffice programs were used to calculate the molecular descriptors employed to determine their impact on the studied activity. Then we reduced the number of descriptors by eliminating the redundant information using principal component analysis (PCA). The creation of molecular models was done by using multiple linear regression (MLR) according to the principles established by the Organization for Economic Co-operation and Development (OECD) and the validation by using external and internal validation, Y-randomization tests, and domain of applicability. Moreover, we evaluated the toxicity of developed compounds using ADMET and Molecular docking to determine their optimal position to form a stable complex. As a result, four molecules may be used to develop a novel drug that can inhibit SARS-CoV-2 without causing the side effect.
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