Cancer is a dreadful disease; many researchers successfully aimed to find a strategy to successfully eliminate cancer with minimal side effects. Herbal medicine allows us to attain sickness relief while avoiding side effects. Several herbal compounds have been discovered to have an anti-cancer effect by inducing apoptosis, antioxidant activity, and inhibiting, activating cancer-causing, and suppressing genes and proteins. The existence of active phytochemicals that treat a variety of ailments contributes to medicinal plants' pharmacological efficacy. Since commonly used modern chemical treatments for cancer possess severe side effects, identifying an alternative treatment with fewer side effects and effective illness relief is critical. This review reveals that aromatic phytocompounds account for 90 percent of anti-cancer action with most terpenoids and phenolics. Each anti-cancer phytocompound works in a distinct way to stop cancer from spreading. Polyherbal formulations are more effective than single herbs at expressing anti-cancer and other activities because they can act on multiple targets simultaneously, have multiple mechanisms for a single ailment, inhibit disease resistance development and enhance treatment activity through synergism. When using synergic herbal substances in the right ratio, a polyherbal formulated medicine can be used as a commercial drug following successful clinical trials for cancer therapy.
{"title":"Uncovering the Anticancer Potential of Phytomedicine and Polyherbal’s Synergism against Cancer – A Review","authors":"","doi":"10.33263/briac134.356","DOIUrl":"https://doi.org/10.33263/briac134.356","url":null,"abstract":"Cancer is a dreadful disease; many researchers successfully aimed to find a strategy to successfully eliminate cancer with minimal side effects. Herbal medicine allows us to attain sickness relief while avoiding side effects. Several herbal compounds have been discovered to have an anti-cancer effect by inducing apoptosis, antioxidant activity, and inhibiting, activating cancer-causing, and suppressing genes and proteins. The existence of active phytochemicals that treat a variety of ailments contributes to medicinal plants' pharmacological efficacy. Since commonly used modern chemical treatments for cancer possess severe side effects, identifying an alternative treatment with fewer side effects and effective illness relief is critical. This review reveals that aromatic phytocompounds account for 90 percent of anti-cancer action with most terpenoids and phenolics. Each anti-cancer phytocompound works in a distinct way to stop cancer from spreading. Polyherbal formulations are more effective than single herbs at expressing anti-cancer and other activities because they can act on multiple targets simultaneously, have multiple mechanisms for a single ailment, inhibit disease resistance development and enhance treatment activity through synergism. When using synergic herbal substances in the right ratio, a polyherbal formulated medicine can be used as a commercial drug following successful clinical trials for cancer therapy.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43285453","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}
The COVID-19 pandemic started at the onset of 2020 and still thriving due to its continuous mutation and evolution into new strains. Omicron strain has been recently categorized as a variant of concern(VoC) by WHO and based on mutations, it is divided into BA.1 and BA.2. In this study, we compared the interaction profile of RBD of the spike protein of the BA.1 and BA.2 variant of SARS-CoV-2 with ACE2 receptor. From the molecular dynamics simulation study, we observed the spike protein of BA.1, and BA.2 variant utilizes unique strategies to have a stable binding with ACE2. The binding affinity of the spike protein of the BA.2 variant-ACE2 complex is indeed high (GBTOT=-23.87 kcal/mol) in comparison with the spike protein of BA.1 variant-ACE2 complex (GBTOT=5.38 kcal/mol). Stable binding of spike protein to ACE2 is essential for virus entry, and the interactions between them should be understood well for the treatment modalities.
{"title":"Impact of Mutations in the SARS-CoV-2 Spike RBD Region of BA.1 and BA.2 Variants on its Interaction with ACE2 Receptor Protein","authors":"C. Das, V. S. Mattaparthi","doi":"10.33263/briac134.358","DOIUrl":"https://doi.org/10.33263/briac134.358","url":null,"abstract":"The COVID-19 pandemic started at the onset of 2020 and still thriving due to its continuous mutation and evolution into new strains. Omicron strain has been recently categorized as a variant of concern(VoC) by WHO and based on mutations, it is divided into BA.1 and BA.2. In this study, we compared the interaction profile of RBD of the spike protein of the BA.1 and BA.2 variant of SARS-CoV-2 with ACE2 receptor. From the molecular dynamics simulation study, we observed the spike protein of BA.1, and BA.2 variant utilizes unique strategies to have a stable binding with ACE2. The binding affinity of the spike protein of the BA.2 variant-ACE2 complex is indeed high (GBTOT=-23.87 kcal/mol) in comparison with the spike protein of BA.1 variant-ACE2 complex (GBTOT=5.38 kcal/mol). Stable binding of spike protein to ACE2 is essential for virus entry, and the interactions between them should be understood well for the treatment modalities.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41341433","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}
A set of conductometric measurements were conducted using zinc sulfate (ZnSO4) with different percentages of methanol (MeOH) and water in the presence of Proline (ligand) at four temperatures. The present work aims to estimate diverse thermodynamic parameters for nano Zn (II) sulfate alone and with amino acid (H2Prol) to form complexes in the solutions. All the data for the used electrolytes and ions is very important for analyzing the salt and explaining the different ion-ion and ion-solvent interactions. The isolated metal complexes derived from the interaction of amino acids with Zn (II) are characterized by chemical and physical methods. Based on spectral data (IR, and UV-Vis), a structure for separated solid complexes is presented and magnetic studies. Furthermore, biological activity measurements are executed, which benefits in determining the factors impacting the thermodynamic parameters and physical properties of the formed complexes in the solution.
{"title":"Study of Thermodynamic Parameters for Nano Zinc Sulfate in the Presence of Proline (amino acid) in Mixed MeOH-H2O Solvents at Different Temperatures","authors":"","doi":"10.33263/briac134.359","DOIUrl":"https://doi.org/10.33263/briac134.359","url":null,"abstract":"A set of conductometric measurements were conducted using zinc sulfate (ZnSO4) with different percentages of methanol (MeOH) and water in the presence of Proline (ligand) at four temperatures. The present work aims to estimate diverse thermodynamic parameters for nano Zn (II) sulfate alone and with amino acid (H2Prol) to form complexes in the solutions. All the data for the used electrolytes and ions is very important for analyzing the salt and explaining the different ion-ion and ion-solvent interactions. The isolated metal complexes derived from the interaction of amino acids with Zn (II) are characterized by chemical and physical methods. Based on spectral data (IR, and UV-Vis), a structure for separated solid complexes is presented and magnetic studies. Furthermore, biological activity measurements are executed, which benefits in determining the factors impacting the thermodynamic parameters and physical properties of the formed complexes in the solution.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41762892","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}
A boron nitride (BN) plate was investigated in this work for adsorbing the formaldehyde (Frm) substance by performing the density functional theory (DFT) calculations. The singular models of BN and Frm were optimized first, and their combinations were re-optimized next to obtain Frm@BN complexes; F1 and F2 were found. To manage the interaction processes, an iron (Fe) atom was inserted in the center of a small plate. The results showed the benefits of such atomic insertion for approaching the goal of this work. Details of interactions were analyzed, and the results show the existence of two interactions for each of obtained Frm@BN bimolecular models. The model with O…Fe, and H…N interactions (F1) was placed at a higher level of strength than the model with the existence of H…Fe and H…N interactions (F2). Accordingly, energy levels of characteristic frontier molecular orbitals and their related features affirmed the impacts of complex formations leading to the possibility of running diagnostic processes. Additionally, the role of the Fe-doped region was dominant in conducting the adsorption processes, and the results of both F1 and F2 complexes revealed such importance. Consequently, the stabilized models regarding the energies and interactions details affirmed this achievement for proposing the formations of Frm@BN complexes for environmental applications.
{"title":"Investigating a Boron Nitride Plate for the Formaldehyde Adsorption: Density Functional Theory Calculations","authors":"","doi":"10.33263/briac134.346","DOIUrl":"https://doi.org/10.33263/briac134.346","url":null,"abstract":"A boron nitride (BN) plate was investigated in this work for adsorbing the formaldehyde (Frm) substance by performing the density functional theory (DFT) calculations. The singular models of BN and Frm were optimized first, and their combinations were re-optimized next to obtain Frm@BN complexes; F1 and F2 were found. To manage the interaction processes, an iron (Fe) atom was inserted in the center of a small plate. The results showed the benefits of such atomic insertion for approaching the goal of this work. Details of interactions were analyzed, and the results show the existence of two interactions for each of obtained Frm@BN bimolecular models. The model with O…Fe, and H…N interactions (F1) was placed at a higher level of strength than the model with the existence of H…Fe and H…N interactions (F2). Accordingly, energy levels of characteristic frontier molecular orbitals and their related features affirmed the impacts of complex formations leading to the possibility of running diagnostic processes. Additionally, the role of the Fe-doped region was dominant in conducting the adsorption processes, and the results of both F1 and F2 complexes revealed such importance. Consequently, the stabilized models regarding the energies and interactions details affirmed this achievement for proposing the formations of Frm@BN complexes for environmental applications.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44912223","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}
Using 3-hydroxy-2-(4-methylphenyl)-4H-chromen-4-one (HMC) as a complexing agent in an acidic medium, a simple, quick, highly sensitive, and selective approach for the extractive spectrophotometric measurement of micro quantities of niobium (V) is developed. The yellowish 1:3 complex can be extracted 100 % in dichloromethane (DCM), attaining maximum absorbance in the wavelength range 388-407 nm. At 400 nm, the selected wavelength, the approach follows a linear calibration curve up to 2.2 g Nb (V) ml-1 and 0.395-1.78 ppm Nb (V) as identified from the Ringbom Plot with molar absorptivity, specific absorptivity, and Sandell's sensitivity of 4.926 × 104 l mol-1 cm-1, 0.5302 ml g-1 cm-1 and 0.0019 µg Nb cm-2, respectively. With a correlation coefficient of 0.9994, the linear regression equation is Y = 0.514 X + 0.016. The method's detection limit is 0.0698 µg ml-1. The presented determination of pentavalent niobium is unaffected by 33 cations and 22 anions/complexing agents. The approach has good reproducibility and can be used to determine niobium in a satisfactory manner. The analytical study has been correlated well with the theoretical approach of Density Functional Theory (DFT) for quantum chemical calculations. DFT effectively helped determine and interpret the chemical behavior of the obtained Nb(V)-HMC complex, explaining its stability and reactivity pattern.
以3-羟基-2-（4-甲基苯基）-4H-甲烯-4-酮（HMC）为络合剂，在酸性介质中，建立了一种简单、快速、高灵敏、选择性的萃取光度法测定微量铌（V）的方法。淡黄色的1:3络合物可以在二氯甲烷（DCM）中100%提取，在388-407nm的波长范围内获得最大吸光度。在400 nm（选定波长）下，该方法遵循从林博姆图中确定的高达2.2 g Nb（V）ml-1和0.395-1.78 ppm Nb（V）的线性校准曲线，摩尔吸收率、比吸收率和Sandell灵敏度分别为4.926×104 l mol-1 cm-1、0.5302 ml g-1 cm-1和0.0019µg Nb cm-2。线性回归方程为Y=0.514X+0.016，相关系数为0.9994。该方法的检测限为0.0698µg ml-1。所提出的五价铌的测定不受33种阳离子和22种阴离子/络合剂的影响。该方法具有良好的重现性，可用于铌的满意测定。该分析研究与量子化学计算的密度泛函理论（DFT）的理论方法有很好的相关性。DFT有效地帮助确定和解释了所获得的Nb（V）-HMC络合物的化学行为，解释了其稳定性和反应模式。
{"title":"Computational Insights in the Spectrophotometrically Analyzed Niobium (V)- 3-Hydroxy-2-(4-methylphenyl)-4H-chromen-4-one Complex using DFT Method","authors":"","doi":"10.33263/briac134.357","DOIUrl":"https://doi.org/10.33263/briac134.357","url":null,"abstract":"Using 3-hydroxy-2-(4-methylphenyl)-4H-chromen-4-one (HMC) as a complexing agent in an acidic medium, a simple, quick, highly sensitive, and selective approach for the extractive spectrophotometric measurement of micro quantities of niobium (V) is developed. The yellowish 1:3 complex can be extracted 100 % in dichloromethane (DCM), attaining maximum absorbance in the wavelength range 388-407 nm. At 400 nm, the selected wavelength, the approach follows a linear calibration curve up to 2.2 g Nb (V) ml-1 and 0.395-1.78 ppm Nb (V) as identified from the Ringbom Plot with molar absorptivity, specific absorptivity, and Sandell's sensitivity of 4.926 × 104 l mol-1 cm-1, 0.5302 ml g-1 cm-1 and 0.0019 µg Nb cm-2, respectively. With a correlation coefficient of 0.9994, the linear regression equation is Y = 0.514 X + 0.016. The method's detection limit is 0.0698 µg ml-1. The presented determination of pentavalent niobium is unaffected by 33 cations and 22 anions/complexing agents. The approach has good reproducibility and can be used to determine niobium in a satisfactory manner. The analytical study has been correlated well with the theoretical approach of Density Functional Theory (DFT) for quantum chemical calculations. DFT effectively helped determine and interpret the chemical behavior of the obtained Nb(V)-HMC complex, explaining its stability and reactivity pattern.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44987108","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}
A renowned pharmacophore and structure of great relevance to various fields, benzoxazole is a prominent member of the heterocyclic family. Aside from that, metal complexes can enhance the drug action and efficacy of the organic therapeutic agent. These insights led us to conduct research, including synthesizing and characterizing benzoxazole-derived ligand and metal complexes, assessing their pharmacological properties, and the potential use of the metal complex as a biosensor for sensing glucose and H2O2. The novel ligand MBA and its transition metal complexes are synthesized and characterized for their geometrical composition by varied physical and spectroscopic procedures. Antimicrobial potency was measured by the well diffusion method and antioxidant levels by the DPPH technique. A molecular docking study and MTTtest were carried out to assess anticancer activity for MCF-7 and Hela cell lines. The study results show that MBA bear bidentate coordination and octahedral geometry are ideal for the coordination of metals. The Co(II)MBA/GCE sensor demonstrated astounding electrochemical activity for glucose, and H2O2 and Ni(II) and Cu(II) compounds had impressive antimicrobial and cytotoxic potency, whereas Co(II) and Ni(II) complex were stronger antioxidant agents.
{"title":"Synthesis, Characterization and Electrochemical Detection of Glucose and H2O2, Molecular Docking and Biological Inspection of Transition Metal Complexes of Novel Ligand 2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetohydrazide","authors":"","doi":"10.33263/briac134.353","DOIUrl":"https://doi.org/10.33263/briac134.353","url":null,"abstract":"A renowned pharmacophore and structure of great relevance to various fields, benzoxazole is a prominent member of the heterocyclic family. Aside from that, metal complexes can enhance the drug action and efficacy of the organic therapeutic agent. These insights led us to conduct research, including synthesizing and characterizing benzoxazole-derived ligand and metal complexes, assessing their pharmacological properties, and the potential use of the metal complex as a biosensor for sensing glucose and H2O2. The novel ligand MBA and its transition metal complexes are synthesized and characterized for their geometrical composition by varied physical and spectroscopic procedures. Antimicrobial potency was measured by the well diffusion method and antioxidant levels by the DPPH technique. A molecular docking study and MTTtest were carried out to assess anticancer activity for MCF-7 and Hela cell lines. The study results show that MBA bear bidentate coordination and octahedral geometry are ideal for the coordination of metals. The Co(II)MBA/GCE sensor demonstrated astounding electrochemical activity for glucose, and H2O2 and Ni(II) and Cu(II) compounds had impressive antimicrobial and cytotoxic potency, whereas Co(II) and Ni(II) complex were stronger antioxidant agents.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48458877","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}
The present review outlines the synthetic routes for forming azomethines and also emphasizes the applications of azomethines in various fields. Azomethines holds a prominent and great potential in synthetic organic chemistry due to their unique structural feature. Azomethines are condensation products of Primary amines and a carbonyl compound. In the present scenario, they are attaining significance because of their vast range of applications in the material science and biological field.
{"title":"Recent Development of Synthetic Strategies Towards the Synthesis of Azomethine Analogues: A Brief Review","authors":"","doi":"10.33263/briac134.350","DOIUrl":"https://doi.org/10.33263/briac134.350","url":null,"abstract":"The present review outlines the synthetic routes for forming azomethines and also emphasizes the applications of azomethines in various fields. Azomethines holds a prominent and great potential in synthetic organic chemistry due to their unique structural feature. Azomethines are condensation products of Primary amines and a carbonyl compound. In the present scenario, they are attaining significance because of their vast range of applications in the material science and biological field.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42637240","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}
The canine distemper virus is highly contagious and affects dogs' respiratory systems. The virus belongs to the paramyxoviridae family and order Mononegavirales. This class of viruses contains a negative-strand RNA. This virus also affects raccoons, foxes, and other animals. The current study aims to design a vaccine against the virus employing reverse vaccinology. The target candidate for the vaccine design is a surface protein called Hemagglutinin. Viral hemagglutinin protein sequences were retrieved from the Uniprot database, and conserved regions were identified. Possible B-cell epitope regions were identified using the ABCpred server. These epitopes were analyzed for allergenic and antigenic properties using the Allergen FP server and VaxiJen v2.0 server. The epitopes, which were antigenic and non-allergenic, were screened for T cell epitopes using NetMHC and NetMHC2 servers. The toxicity of the selected peptides was evaluated using the Toxinpred server. The epitopes were further screened for transmembrane helices and signal peptides employing TMHMM v. 2.0 and SignalP 4.1 servers, respectively. The epitopes were then checked for the parameters using the ProtParam tool. Finally, the solubility of the epitopes was determined using the SOLPro server. Using the selected epitopes, a chimeric vaccine construct was constructed with the peptides by linking the peptides with the GPGPG linker to the cholera toxin subunit B. The chimeric vaccine was modeled using the Robetta server, and codon optimization of the construct was performed using the JCAT tool.
犬瘟热病毒具有高度传染性，会影响狗的呼吸系统。该病毒属于副粘病毒科和单病毒目。这类病毒含有负链RNA。这种病毒也会感染浣熊、狐狸和其他动物。目前的研究旨在利用反向疫苗学设计一种针对该病毒的疫苗。这种疫苗设计的候选目标是一种叫做血凝素的表面蛋白。从Uniprot数据库中检索病毒血凝素蛋白序列，并确定保守区域。使用ABCpred服务器鉴定可能的b细胞表位区域。使用过敏原FP服务器和VaxiJen v2.0服务器分析这些表位的致敏性和抗原性。使用NetMHC和NetMHC2服务器筛选具有抗原性和非致敏性的T细胞表位。选择的多肽的毒性使用毒素服务器进行评估。利用TMHMM v. 2.0和SignalP 4.1进一步筛选表位的跨膜螺旋和信号肽。然后使用ProtParam工具检查表位的参数。最后，使用SOLPro服务器确定表位的溶解度。利用所选择的表位，通过GPGPG连接肽与霍乱毒素亚基b连接，构建了嵌合疫苗构建体。利用Robetta server建立了嵌合疫苗模型，并利用JCAT工具对构建体进行了密码子优化。
{"title":"Designing of Chimeric Vaccine against Canine Distemper Virus Targeting Hemaglutanin Protein","authors":"","doi":"10.33263/briac134.347","DOIUrl":"https://doi.org/10.33263/briac134.347","url":null,"abstract":"The canine distemper virus is highly contagious and affects dogs' respiratory systems. The virus belongs to the paramyxoviridae family and order Mononegavirales. This class of viruses contains a negative-strand RNA. This virus also affects raccoons, foxes, and other animals. The current study aims to design a vaccine against the virus employing reverse vaccinology. The target candidate for the vaccine design is a surface protein called Hemagglutinin. Viral hemagglutinin protein sequences were retrieved from the Uniprot database, and conserved regions were identified. Possible B-cell epitope regions were identified using the ABCpred server. These epitopes were analyzed for allergenic and antigenic properties using the Allergen FP server and VaxiJen v2.0 server. The epitopes, which were antigenic and non-allergenic, were screened for T cell epitopes using NetMHC and NetMHC2 servers. The toxicity of the selected peptides was evaluated using the Toxinpred server. The epitopes were further screened for transmembrane helices and signal peptides employing TMHMM v. 2.0 and SignalP 4.1 servers, respectively. The epitopes were then checked for the parameters using the ProtParam tool. Finally, the solubility of the epitopes was determined using the SOLPro server. Using the selected epitopes, a chimeric vaccine construct was constructed with the peptides by linking the peptides with the GPGPG linker to the cholera toxin subunit B. The chimeric vaccine was modeled using the Robetta server, and codon optimization of the construct was performed using the JCAT tool.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45514664","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}
Quinoline or Benzopyridine moiety remained an attraction among researchers in the 21st century. Quinoline is a heterocyclic aromatic organic compound with the chemical formula C9H7N. This moiety is considered a biologically important active source that possesses all types of medicinal potentials due to its simple chemistry, ease of synthesis, and a wide variety of numerous biological potentials in both natural and synthetic derivatives such as antimalarial, antibacterial, anti-inflammatory, anti-arrhythmic, anti-anginal, antihypertensive, anti-depressant, anti-convulsant. This pharmacological diversity of quinoline has attracted researchers to explore this moiety by making modifications at various possible positions. In the present review, we are outlining the potential of quinoline as an antimalarial, anticancer, anti-inflammatory, and antibacterial agent. Furthermore, by attaining the knowledge of molecular targets, structural insights, and SARs, this review may be supportive for medicinal chemists to design more potent, safe, selective, and cost-effective quinoline derivatives for various biological properties.
{"title":"Annotated Review on Various Biological Activities of Quinoline Molecule","authors":"","doi":"10.33263/briac134.355","DOIUrl":"https://doi.org/10.33263/briac134.355","url":null,"abstract":"Quinoline or Benzopyridine moiety remained an attraction among researchers in the 21st century. Quinoline is a heterocyclic aromatic organic compound with the chemical formula C9H7N. This moiety is considered a biologically important active source that possesses all types of medicinal potentials due to its simple chemistry, ease of synthesis, and a wide variety of numerous biological potentials in both natural and synthetic derivatives such as antimalarial, antibacterial, anti-inflammatory, anti-arrhythmic, anti-anginal, antihypertensive, anti-depressant, anti-convulsant. This pharmacological diversity of quinoline has attracted researchers to explore this moiety by making modifications at various possible positions. In the present review, we are outlining the potential of quinoline as an antimalarial, anticancer, anti-inflammatory, and antibacterial agent. Furthermore, by attaining the knowledge of molecular targets, structural insights, and SARs, this review may be supportive for medicinal chemists to design more potent, safe, selective, and cost-effective quinoline derivatives for various biological properties.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46339142","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}
SARS-CoV-2 invades host cells via interaction of its spike protein with the human angiotensin-converting enzyme 2 as the receptor. CD147, as a biomarker for hyperinflammation, was found to be the functional receptor for SARS-CoV-2 and an additional cell entry route. In this paper, we focused our analysis on the initial step of virus infection by comparing the affinity, stability, and specificity of the SARS-CoV-2 spike 1-AC2 and SARS-CoV-2 spike 1-CD147 complexes. Protein-protein docking was utilized for identifying the hotspot residues in the interface of spike protein with AC2 and CD147. The results of binding free energies showed a high affinity of SP1-AC2 complex (-52.97 kcal/mol) compared with SP1-CoV2/CD147 (-35.75 kcal/mol). RMSF values indicate that the spike protein of SARS-CoV-2 RBD is more compatible with binding to the human ACE2 with high flexibility. Computational analysis of binding modes and protein contacts reported that CD147 and ACE2 might be two complementary receptors mediating virus infection and confirmed the experimental results previously.
{"title":"Spike Protein Potential Receptors Study: Comparative Computational Analysis Approach on SARS-CoV-2 -AC2/CD147 Complexes","authors":"A. Makhloufi, R. Ghemit, M. El Kolli","doi":"10.33263/briac134.351","DOIUrl":"https://doi.org/10.33263/briac134.351","url":null,"abstract":"SARS-CoV-2 invades host cells via interaction of its spike protein with the human angiotensin-converting enzyme 2 as the receptor. CD147, as a biomarker for hyperinflammation, was found to be the functional receptor for SARS-CoV-2 and an additional cell entry route. In this paper, we focused our analysis on the initial step of virus infection by comparing the affinity, stability, and specificity of the SARS-CoV-2 spike 1-AC2 and SARS-CoV-2 spike 1-CD147 complexes. Protein-protein docking was utilized for identifying the hotspot residues in the interface of spike protein with AC2 and CD147. The results of binding free energies showed a high affinity of SP1-AC2 complex (-52.97 kcal/mol) compared with SP1-CoV2/CD147 (-35.75 kcal/mol). RMSF values indicate that the spike protein of SARS-CoV-2 RBD is more compatible with binding to the human ACE2 with high flexibility. Computational analysis of binding modes and protein contacts reported that CD147 and ACE2 might be two complementary receptors mediating virus infection and confirmed the experimental results previously.","PeriodicalId":9026,"journal":{"name":"Biointerface Research in Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46845515","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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