Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p325
T. Patil, S. Amrutkar, Amol S. Jagdale
Benzimidazole containing mercapto group at the 2nd position is attractive nucleus for the modification with wider pharmacological activities. The aim of this study is to design benzofused nitrogen containing heterocyclic derivatives of mercapto benzimidazole using molecular docking. Using an effective procedure, N-substituted mercapto benzimidazole derivatives was synthesized. The antimicrobial activity of all the synthesized compounds was tested against four different organisms viz. E. coli, Pseudomonas aeruginosa, Staphylococcus aureus and Candida albicans. Molecular docking of mercapto benzimidazole derivatives against DNA gyrase subunit B PDB: 5l3j and Staphylococcus aureus tyrosyltRNA synthetase PDB:1jij was performed using docking protocol. The compound binds to the active site of DNA gyrase subunit B (1KZN) in a docking study, indicating that it may have antimicrobial activity. Compounds MB3 and MB5 have good antimicrobial capacity whereas compound MB4 has the high activity against Candida albicans.
{"title":"Design, in silico Analysis, Synthesis and Evaluation of Novel Benzofused Nitrogen Containing\u0000Heterocyclic N-Substituted Mercaptobenzimidazole Derivatives as Potential Antimicrobial Agent","authors":"T. Patil, S. Amrutkar, Amol S. Jagdale","doi":"10.14233/ajomc.2021.ajomc-p325","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p325","url":null,"abstract":"Benzimidazole containing mercapto group at the 2nd position is attractive nucleus for the modification with wider pharmacological activities. The aim of this study is to design benzofused nitrogen containing heterocyclic derivatives of mercapto benzimidazole using molecular docking. Using an effective procedure, N-substituted mercapto benzimidazole derivatives was synthesized. The antimicrobial activity of all the synthesized compounds was tested against four different organisms viz. E. coli, Pseudomonas aeruginosa, Staphylococcus aureus and Candida albicans. Molecular docking of mercapto benzimidazole derivatives against DNA gyrase subunit B PDB: 5l3j and Staphylococcus aureus tyrosyltRNA synthetase PDB:1jij was performed using docking protocol. The compound binds to the active site of DNA gyrase subunit B (1KZN) in a docking study, indicating that it may have antimicrobial activity. Compounds MB3 and MB5 have good antimicrobial capacity whereas compound MB4 has the high activity against Candida albicans.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"88 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81176533","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p333
S. Shafi, R. Rajesh, S. Senthilkumar
In present work, ethyl 2-aminobenzo[d]thiazole-6-carboxylate was reacted to piperidine using copper(II) bromide to get ethyl 2-(piperidin-1-yl)benzo[d]thiazole-6-carboxylate. The reaction of ethyl 2-(piperidin- 1-yl)benzo[d]thiazole-6-carboxylate with NaOH produces 2-(piperidin-1-yl)benzo[d]thiazole-6- carboxylic acid. The inter-mediate 2-(piperidin-1-yl)benzo[d]thiazole-6-carboxylic acid have been isolated as stable compounds. The chemical structures of synthesized compounds were established based on the 1H & 13C NMR and IR spectral data. The mass of the novel compounds was established with the help of the LC-MS technique. The photoluminescence spectra explain the optical property of the compound. The biological studies of synthesized compounds show that the compound 5e possesses good antibacterial activity and compound 5d has good antifungal activity.
{"title":"Synthesis and Biological Properties of New Piperidine Substituted Benzothiazole Derivatives","authors":"S. Shafi, R. Rajesh, S. Senthilkumar","doi":"10.14233/ajomc.2021.ajomc-p333","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p333","url":null,"abstract":"In present work, ethyl 2-aminobenzo[d]thiazole-6-carboxylate was reacted to piperidine using copper(II) bromide to get ethyl 2-(piperidin-1-yl)benzo[d]thiazole-6-carboxylate. The reaction of ethyl 2-(piperidin- 1-yl)benzo[d]thiazole-6-carboxylate with NaOH produces 2-(piperidin-1-yl)benzo[d]thiazole-6- carboxylic acid. The inter-mediate 2-(piperidin-1-yl)benzo[d]thiazole-6-carboxylic acid have been isolated as stable compounds. The chemical structures of synthesized compounds were established based on the 1H & 13C NMR and IR spectral data. The mass of the novel compounds was established with the help of the LC-MS technique. The photoluminescence spectra explain the optical property of the compound. The biological studies of synthesized compounds show that the compound 5e possesses good antibacterial activity and compound 5d has good antifungal activity.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89702895","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p318
K. Srinivasulu, K. Reddy, D. Dhanalakshmi, K. Anuja, Y.B. Nagamani
Heterolyptic metal complexes having the composition M(Bpy)Cl2 (where, M = Cu(II), Ni(II) and Co(II); Bpy = 2,2′-bipyridyl) were reacted with 2-acetylthiophene-4-phenyl-3-thiosemicarbazone (ATPT) to produce bivalent metal complexes with molecular formula M(Bpy)(ATPT)Cl·H2O. The complexes were characterized using physical (molar conductivity) and spectral (mass spectra, infrared and electronic spectroscopies) methods. Electrochemical behaviour of the complexes was revealed using cyclic voltammetry. The Cu(II)/Cu(I) couple complexes show a quasi-reversible cyclic voltammetric responses. The DNA binding properties of complexes were determined through absorption UV-visible spectrophotometry. Furthermore, the agar well diffusion method was used to screen the metal(II) complexes for their antibacterial activity against pathogenic bacterial strains, namely Gram negative strains such as Escherichia coli and Klebsiella pneumonia and Gram positve strains such as Staphylococcus aureus and Bacillus cereus. The synthesized Cu(Bpy)(ATPT)]Cl·H2O complex strongly inhibits bacteria compared with other complexes.
{"title":"Spectral Characterization, DNA Binding and Antibacterial Studies of Heterolyptic Metal\u0000Complexes with 2-Acetylthiophene-4-phenyl-3-thiosemicarbazone and 2,2′-Bipyridyl","authors":"K. Srinivasulu, K. Reddy, D. Dhanalakshmi, K. Anuja, Y.B. Nagamani","doi":"10.14233/ajomc.2021.ajomc-p318","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p318","url":null,"abstract":"Heterolyptic metal complexes having the composition M(Bpy)Cl2 (where, M = Cu(II), Ni(II) and Co(II); Bpy = 2,2′-bipyridyl) were reacted with 2-acetylthiophene-4-phenyl-3-thiosemicarbazone (ATPT) to produce bivalent metal complexes with molecular formula M(Bpy)(ATPT)Cl·H2O. The complexes were characterized using physical (molar conductivity) and spectral (mass spectra, infrared and electronic spectroscopies) methods. Electrochemical behaviour of the complexes was revealed using cyclic voltammetry. The Cu(II)/Cu(I) couple complexes show a quasi-reversible cyclic voltammetric responses. The DNA binding properties of complexes were determined through absorption UV-visible spectrophotometry. Furthermore, the agar well diffusion method was used to screen the metal(II) complexes for their antibacterial activity against pathogenic bacterial strains, namely Gram negative strains such as Escherichia coli and Klebsiella pneumonia and Gram positve strains such as Staphylococcus aureus and Bacillus cereus. The synthesized Cu(Bpy)(ATPT)]Cl·H2O complex strongly inhibits bacteria compared with other complexes.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77728269","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p319
Navneet P. Mori, Priti K. Parmar, Vijay M. Khedker, Gaurav Sanghavi, R. Khunt
Thiazole derivatives are potential candidates for drug development. They can be efficiently synthesized and are extremely active against several diseases, including antimicrobial screening. A series of 2-(2-(3-methoxy-4-(prop-2-yn-1-yloxy)benzylidene)hydrazinyl)-4-(p-tolyl)-4,5-dihydrothiazole (5a-f) and 2-((2-(4-(4-bromophenyl)-thiazol-2-yl)hydrazono)methyl)-5-(diethylamino)phenol (8g-j). The synthesized compounds’ have been characterized by spectral analysis, such as mass, FT-IR, 1H & 13C NMR. All the synthesized compounds were screened for in vitro antibacterial activity against some Gram-positive (Staphylococcus aureus, Streptococcus pyogenes) and Gram-negative (Escherichia coli, Klebsila) bacteria. The thiazole derivatives with a pharmacologically potent group provide the valued therapeutic involvement in the treatment of microbial diseases, especially against bacterial and fungal infections. Furthermore, to gauze their plausible mechanism of action and thermodynamic interaction governing these molecules’ binding, a molecular docking study was carried out against crucial target bacterial DNA, Gyrase.
{"title":"Synthesis, Characterization and Docking Studies of\u0000Some New Alkyne Containing Thiazole Derivatives","authors":"Navneet P. Mori, Priti K. Parmar, Vijay M. Khedker, Gaurav Sanghavi, R. Khunt","doi":"10.14233/ajomc.2021.ajomc-p319","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p319","url":null,"abstract":"Thiazole derivatives are potential candidates for drug development. They can be efficiently synthesized and are extremely active against several diseases, including antimicrobial screening. A series of 2-(2-(3-methoxy-4-(prop-2-yn-1-yloxy)benzylidene)hydrazinyl)-4-(p-tolyl)-4,5-dihydrothiazole (5a-f) and 2-((2-(4-(4-bromophenyl)-thiazol-2-yl)hydrazono)methyl)-5-(diethylamino)phenol (8g-j). The synthesized compounds’ have been characterized by spectral analysis, such as mass, FT-IR, 1H & 13C NMR. All the synthesized compounds were screened for in vitro antibacterial activity against some Gram-positive (Staphylococcus aureus, Streptococcus pyogenes) and Gram-negative (Escherichia coli, Klebsila) bacteria. The thiazole derivatives with a pharmacologically potent group provide the valued therapeutic involvement in the treatment of microbial diseases, especially against bacterial and fungal infections. Furthermore, to gauze their plausible mechanism of action and thermodynamic interaction governing these molecules’ binding, a molecular docking study was carried out against crucial target bacterial DNA, Gyrase.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73169221","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p342
Bhoomi M. Makwana, Y. Naliapara
Copper(I)-catalyzed azide alkyne cycloaddition (CuAAC) methodology to develop a library of 3-methyl quinoxaline-1,2,3-triazole hybrid molecules. The designed molecules were synthesized via efficient and purification free method. The structures of the achieved compounds were recognized based on their spectral data. The antimicrobial activity for the synthesized compounds was evaluated against four bacterial species and two fungal strains. Six compounds are broad spectrum molecule, which can inhibit the growth of both Gram-positive and Gram-negative bacteria. Two molecules show mainly antifungal activity. Compound 6e shows highest antibacterial as well as antifungal activity.
{"title":"A CuAAC Based Click Chemistry Approach for Synthesis of Quinoxaline-1,2,3-Triazole\u0000Hybrid Molecular Library and Its Antimicrobial Evaluation","authors":"Bhoomi M. Makwana, Y. Naliapara","doi":"10.14233/ajomc.2021.ajomc-p342","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p342","url":null,"abstract":"Copper(I)-catalyzed azide alkyne cycloaddition (CuAAC) methodology to develop a library of 3-methyl quinoxaline-1,2,3-triazole hybrid molecules. The designed molecules were synthesized via efficient and purification free method. The structures of the achieved compounds were recognized based on their spectral data. The antimicrobial activity for the synthesized compounds was evaluated against four bacterial species and two fungal strains. Six compounds are broad spectrum molecule, which can inhibit the growth of both Gram-positive and Gram-negative bacteria. Two molecules show mainly antifungal activity. Compound 6e shows highest antibacterial as well as antifungal activity.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"72 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80217177","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p330
S. S. Chobe, N. Mali, Charushila K. Nerkar, Savita S. Chobe, Arvind M. Patil, Trupti Tated
In this article, a sequence of novel substituted 3-chloroflavones derivatives has been synthesized by using the inexperienced efficiency of solvent polyethylene glycol-400. This novelty of prepared derivatives was examined for their antifungal and their in silco docking study. Polyethylene glycol-400 is known as a green solvent to get to the bottom of the ecosystem’s toxic solvent load. A collection of novel substituted 3-chloroflavones derivatives has been synthesized by using the inexperienced functionality of polyethylene glycol-400 solvent. These newly prepared formulations had been evaluated for their antifungal and their in silico docking study. The structures of all the synthesized compounds were characterized with FT-IR, 1H NMR and HRMS techniques.
{"title":"Efficient Green Synthesis, Molecular Modeling and Antimicrobial\u0000Investigations of Novel Chloroflavone Libraries","authors":"S. S. Chobe, N. Mali, Charushila K. Nerkar, Savita S. Chobe, Arvind M. Patil, Trupti Tated","doi":"10.14233/ajomc.2021.ajomc-p330","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p330","url":null,"abstract":"In this article, a sequence of novel substituted 3-chloroflavones derivatives has been synthesized by using the inexperienced efficiency of solvent polyethylene glycol-400. This novelty of prepared derivatives was examined for their antifungal and their in silco docking study. Polyethylene glycol-400 is known as a green solvent to get to the bottom of the ecosystem’s toxic solvent load. A collection of novel substituted 3-chloroflavones derivatives has been synthesized by using the inexperienced functionality of polyethylene glycol-400 solvent. These newly prepared formulations had been evaluated for their antifungal and their in silico docking study. The structures of all the synthesized compounds were characterized with FT-IR, 1H NMR and HRMS techniques.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"34 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81323216","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}
Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p336
Vidhya V. Jadvani, Y. Naliapara
A series of novel (E)-4-(4-(3,3-dimethyltriaz-1-en-1-yl)phenyl)-N-phenylpyrimidin-2-amine derivatives have been synthesized from the condensation of (E)-3-(dimethylamino)-1-(4-(E)-3,3-dimethyltriaz- 1-en-1-yl)phenyl)prop-2-en-1-one with several guanidinium hydro-chloride. The newly synthesized compounds were examined for in vitro antimicrobial activity against some antibacterial and fungal strains. The synthesized compounds were characterized by 1H NMR, 13C NMR, IR, mass and elemental analyses.
{"title":"Synthesis, Characterization and Antimicrobial Evaluation of Novel Dimethyl\u0000Triazene Incorporated Phenylamino Pyrimidine Derivatives","authors":"Vidhya V. Jadvani, Y. Naliapara","doi":"10.14233/ajomc.2021.ajomc-p336","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p336","url":null,"abstract":"A series of novel (E)-4-(4-(3,3-dimethyltriaz-1-en-1-yl)phenyl)-N-phenylpyrimidin-2-amine derivatives have been synthesized from the condensation of (E)-3-(dimethylamino)-1-(4-(E)-3,3-dimethyltriaz- 1-en-1-yl)phenyl)prop-2-en-1-one with several guanidinium hydro-chloride. The newly synthesized compounds were examined for in vitro antimicrobial activity against some antibacterial and fungal strains. The synthesized compounds were characterized by 1H NMR, 13C NMR, IR, mass and elemental analyses.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","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":"77225398","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}
Pub Date : 2020-12-31DOI: 10.14233/ajomc.2020.ajomc-p302
V. Tripathi
A new series of tryptanthrin analogues have been synthesized as potential antimalarial molecules. Synthesis of tryptanthrin aminoalkyl derivatives have been achieved via alkylation of oxime functionality of tryptanthrin derivatives by various alkyl amino pharmacophoric chains. 21-Membered small library of tryptanthrin aminoalkyl analogues were synthesized with variation in both parent natural alkaloid and in amino alkyl side chains. Synthesized compounds were fully characterized with 1H & 13C NMR, IR spectroscopy. Further all the members were screened for their antimalarial potential against Plasmoum falciparum in both sensitive (3D7) and in resistant (k1) strains. Most of the screened compounds were exhibited potent antimalarial activity in both strains. Compounds (5m, 3c and 5l) having nitro group at the 8 position in tryptanthrin framework were most promising compounds in series (IC50 = 10 nm) with IC50 value as low as 10 nm comparable to chloroquine. These compounds were also tested for their toxic effect and found to be highly safe with very high value of SI index.
{"title":"Natural Product Inspired Synthesis of Tryptanthrin Analogues as Potential Antimalarial Agents","authors":"V. Tripathi","doi":"10.14233/ajomc.2020.ajomc-p302","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p302","url":null,"abstract":"A new series of tryptanthrin analogues have been synthesized as\u0000potential antimalarial molecules. Synthesis of tryptanthrin aminoalkyl\u0000derivatives have been achieved via alkylation of oxime functionality\u0000of tryptanthrin derivatives by various alkyl amino pharmacophoric\u0000chains. 21-Membered small library of tryptanthrin aminoalkyl analogues\u0000were synthesized with variation in both parent natural alkaloid\u0000and in amino alkyl side chains. Synthesized compounds were fully\u0000characterized with 1H & 13C NMR, IR spectroscopy. Further all the\u0000members were screened for their antimalarial potential against Plasmoum\u0000falciparum in both sensitive (3D7) and in resistant (k1) strains. Most\u0000of the screened compounds were exhibited potent antimalarial activity\u0000in both strains. Compounds (5m, 3c and 5l) having nitro group at the\u00008 position in tryptanthrin framework were most promising compounds\u0000in series (IC50 = 10 nm) with IC50 value as low as 10 nm comparable to\u0000chloroquine. These compounds were also tested for their toxic effect\u0000and found to be highly safe with very high value of SI index.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"103 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80656895","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}
R. Meenashi, K. Selvaraju, P. Jayalakshmi, P. Nidhin, A. D. Stephen
The effect of inhibition of temozolomide, an alkylating agent widely used in cancer treatments, with carbonic anhydrase XIII protein was investigated using docking studies. The stability of temozolomide in the protein environment was assessed and analyzed by molecular dynamics simulation. The topological and charge density variations of temozolomide were studied in detail to perceive the primary insight of the pharmaceutical actions.
{"title":"Docking and Molecular Dynamic Simulation of\u0000Temozolomide with Carbonic Anhydrase XIII","authors":"R. Meenashi, K. Selvaraju, P. Jayalakshmi, P. Nidhin, A. D. Stephen","doi":"10.14233/ajomc.2020.","DOIUrl":"https://doi.org/10.14233/ajomc.2020.","url":null,"abstract":"The effect of inhibition of temozolomide, an alkylating agent widely\u0000used in cancer treatments, with carbonic anhydrase XIII protein was\u0000investigated using docking studies. The stability of temozolomide in\u0000the protein environment was assessed and analyzed by molecular\u0000dynamics simulation. The topological and charge density variations\u0000of temozolomide were studied in detail to perceive the primary insight\u0000of the pharmaceutical actions.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"72 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83948152","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}
Pub Date : 2020-12-31DOI: 10.14233/ajomc.2020.ajomc-p279
M. Patra
Siglecs are the major homologous subfamily of I-type lectins with an ability to recognize sialylated glycans. Siglecs are attractive therapeutic targets because of their endocytic properties, ability to modulate receptor signaling and cell-type specific expression pattern. Sialoadhesin (Sn/ Siglec-1/ CD169), a member of the Siglec family expressed on subsets of resident and inflammatory macrophages and involves in modulation of inflammation and immunity. In this work, 3-D structure of human Siglec-1 (hSiglec-1) was predicted based on X-ray crystallo-graphically determined structure of mouse Siglec-1[mSiglec-1(PDB ID: 1QFP)] using molecular modeling techniques. The structure of complexes in solution of hSiglec-1 with ligands, glycopeptide and 3′-sialyllactose were predicted using a novel docking technique comprising of repeated cycles of molecular dynamics and energy minimization. Calculation of the free energies of binding of complexes suggested that glycopeptide can form stable complex with dissociation constant value of 3.31 μM whereas complex formation of 3′-sialyllactose with the protein in aqueous medium is thermodynamically unfavorable. The structural analysis of theses complexes represent the functional recognition interactions of this protein with the bound sugar molecule and as such provide detailed information about functional roles of such sugar binding protein.
{"title":"Structural Studies on Different Ligand Binding Ability of Sialoadhesin Using Molecular Modeling Techniques","authors":"M. Patra","doi":"10.14233/ajomc.2020.ajomc-p279","DOIUrl":"https://doi.org/10.14233/ajomc.2020.ajomc-p279","url":null,"abstract":"Siglecs are the major homologous subfamily of I-type lectins with an ability to recognize sialylated glycans. Siglecs are attractive therapeutic targets because of their endocytic properties, ability to modulate receptor signaling and cell-type specific expression pattern. Sialoadhesin (Sn/ Siglec-1/ CD169), a member of the Siglec family expressed on subsets of resident and inflammatory macrophages and involves in modulation of inflammation and immunity. In this work, 3-D structure of human Siglec-1 (hSiglec-1) was predicted based on X-ray crystallo-graphically determined structure of mouse Siglec-1[mSiglec-1(PDB ID: 1QFP)] using molecular modeling techniques. The structure of complexes in solution of hSiglec-1 with ligands, glycopeptide and 3′-sialyllactose were predicted using a novel docking technique comprising of repeated cycles of molecular dynamics and energy minimization. Calculation of the free energies of binding of complexes suggested that glycopeptide can form stable complex with dissociation constant value of 3.31 μM whereas complex formation of 3′-sialyllactose with the protein in aqueous medium is thermodynamically unfavorable. The structural analysis of theses complexes represent the functional recognition interactions of this protein with the bound sugar molecule and as such provide detailed information about functional roles of such sugar binding protein.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88351330","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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