Pub Date : 2021-01-01DOI: 10.14233/ajomc.2021.ajomc-p320
G. Senthilkumar, C. Umarani, D. Satheesh
A new organic compound, N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-phenyl]pyrazine-2-carboxamide was synthesized through the reaction between 4-amino-N-(benzo[d]thiazol-2-yl)benzamide and pyrazine-2-carboxylic acid. The synthesized compound has been characterized by spectroscopic techniques such as 1H NMR, 13C NMR, FT-IR and mass spectroscopy. The synthesized compound was screened to antibacterial (Staphylococcus aureus, Klebsiella pneumonia and Escherichia coli), antifungal (Candida albicans and Aspergillus niger) activities. The anticancer activity of the title compound was also evaluated against MDA-MB-231 breast cancer cells.
{"title":"Synthesis, Spectral Characterization, Antibacterial, Antifungal and Anticancer\u0000Evaluation of N-[4-(1,3-Benzothiazol-2-ylcarbamoyl)phenyl]pyrazine-2-carboxamide","authors":"G. Senthilkumar, C. Umarani, D. Satheesh","doi":"10.14233/ajomc.2021.ajomc-p320","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p320","url":null,"abstract":"A new organic compound, N-[4-(1,3-benzothiazol-2-ylcarbamoyl)-phenyl]pyrazine-2-carboxamide was synthesized through the reaction between 4-amino-N-(benzo[d]thiazol-2-yl)benzamide and pyrazine-2-carboxylic acid. The synthesized compound has been characterized by spectroscopic techniques such as 1H NMR, 13C NMR, FT-IR and mass spectroscopy. The synthesized compound was screened to antibacterial (Staphylococcus aureus, Klebsiella pneumonia and Escherichia coli), antifungal (Candida albicans and Aspergillus niger) activities. The anticancer activity of the title compound was also evaluated against MDA-MB-231 breast cancer cells.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84982672","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-p331
R. Rohini, N. N. Reddy, A. Sanjeev, S. Bhaskar, P. M. Reddy
In present strudy, the synthesis and characterization of monocationic 1,3-tetradecylimidazolium; [(C14)2Im]Br and tricationic benzene centered tris-tetradecyl/hexadecyl imidazolium bromide salts; i.e. [(C14)3C6H3Im]Br3 and [(C16)3C6H3ImBr]Br3 is reported. The stabilizer role of imidazolium salts to prepare silver nanoparticles (AgNPs) via chemical reduction method was investigated. To understand the reaction medium effect on the size and morphology control of AgNPs, monophasic (aqueous medium) and biphasic (DCM/H2O) approaches were applied. The morphology control was noticed for AgNPs protected with [(C14)3C6H3Im]Br3 (show sphere like morphology) and [(C14)2Im]Br (show dendritic structures) via biphasic approach. A clear variation in the size and morphology of AgNPs was noticed by varying the type of stabilizers and reaction medium. It was also observed that AgNPs were formed and stabilized only in aqueous medium in both approaches, thus it is assumed that AgNPs surfaces were protected by imidazolium salts with bilayer fashion. Anticancer activity of imidazolium salts was performed by MTT assay against HeLa cancer cell lines. The result shows that cytotoxic activity of tricationic [(C14)3C6H3Im]Br3 was more potent than that of monocationic [(C14)2Im]Br. The outcome suggests that there is an urgent need to develop new polycationic imidazolium salts for various chemical and medicinal applications.
{"title":"Mono and Tri-cationic Imidazolium Salts: Use as Stabilizers for\u0000Silver Nanoparticles and Anticancer Study","authors":"R. Rohini, N. N. Reddy, A. Sanjeev, S. Bhaskar, P. M. Reddy","doi":"10.14233/ajomc.2021.ajomc-p331","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p331","url":null,"abstract":"In present strudy, the synthesis and characterization of monocationic 1,3-tetradecylimidazolium; [(C14)2Im]Br and tricationic benzene centered tris-tetradecyl/hexadecyl imidazolium bromide salts; i.e. [(C14)3C6H3Im]Br3 and [(C16)3C6H3ImBr]Br3 is reported. The stabilizer role of imidazolium salts to prepare silver nanoparticles (AgNPs) via chemical reduction method was investigated. To understand the reaction medium effect on the size and morphology control of AgNPs, monophasic (aqueous medium) and biphasic (DCM/H2O) approaches were applied. The morphology control was noticed for AgNPs protected with [(C14)3C6H3Im]Br3 (show sphere like morphology) and [(C14)2Im]Br (show dendritic structures) via biphasic approach. A clear variation in the size and morphology of AgNPs was noticed by varying the type of stabilizers and reaction medium. It was also observed that AgNPs were formed and stabilized only in aqueous medium in both approaches, thus it is assumed that AgNPs surfaces were protected by imidazolium salts with bilayer fashion. Anticancer activity of imidazolium salts was performed by MTT assay against HeLa cancer cell lines. The result shows that cytotoxic activity of tricationic [(C14)3C6H3Im]Br3 was more potent than that of monocationic [(C14)2Im]Br. The outcome suggests that there is an urgent need to develop new polycationic imidazolium salts for various chemical and medicinal applications.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"2014 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86752653","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-p326
Mukesh Kumar, Satyavir Singh, N. Siddiqui, S. Javed
In present work, 1-methylnicotinamide (1-MNA) has been investigated theoretically by density functional theory approach and investigated its vibrational spectroscopy. To complete the structure optimization, determination of vibrational frequencies and other valuable parameters, B3LYP method used with the 6-311++G(d,p) basis set. Atoms in molecules theory (AIM) had been used to evaluate ellipticity, isosurface projection by electron localization function and binding energies. The IR and Raman spectra have also been calculated computationally. NBO analysis employed to determine interactions of donor and acceptor. Fukui functions and molecular electrostatic potential (MEP) showed reactive regions of the molecule. UV-vis spectrum calculated using TD-DFT/PCM methods with different solvents. Thermodynamic properties like free energy, enthalpy and entropy with various temperature were calculated. By the use of the electrophilicity index, the probability of the bioactive nature of the molecule was proved theoretically. Protein-ligand interactions calculated and established by molecular docking. The biological investigations for druglikeness also employed for the (1-MNA).
{"title":"Quantum Computational, Spectroscopic, NHO and Molecular Docking Studies on\u00001-Methyl-nicotinamide (MNA): An Antithrombotic, Anti-inflammatory,\u0000Gastroprotective and Vasoprotective Compound","authors":"Mukesh Kumar, Satyavir Singh, N. Siddiqui, S. Javed","doi":"10.14233/ajomc.2021.ajomc-p326","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p326","url":null,"abstract":"In present work, 1-methylnicotinamide (1-MNA) has been investigated theoretically by density functional theory approach and investigated its vibrational spectroscopy. To complete the structure optimization, determination of vibrational frequencies and other valuable parameters, B3LYP method used with the 6-311++G(d,p) basis set. Atoms in molecules theory (AIM) had been used to evaluate ellipticity, isosurface projection by electron localization function and binding energies. The IR and Raman spectra have also been calculated computationally. NBO analysis employed to determine interactions of donor and acceptor. Fukui functions and molecular electrostatic potential (MEP) showed reactive regions of the molecule. UV-vis spectrum calculated using TD-DFT/PCM methods with different solvents. Thermodynamic properties like free energy, enthalpy and entropy with various temperature were calculated. By the use of the electrophilicity index, the probability of the bioactive nature of the molecule was proved theoretically. Protein-ligand interactions calculated and established by molecular docking. The biological investigations for druglikeness also employed for the (1-MNA).","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"58 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90234977","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-p332
S. V. Thakare, A. Borhade, T. Patil
A convenient and efficient synthesis of 1,3-dimethyl-5-benzylidenebarbituric acid derivatives via gold nanoparticles is carried out. The gold nanoparticles were initiated from novel and low-cost goldsmith effluent source using green reducing agent D-glucose. By mediating autoclave at 121 ºC and 15 lb/cm2 pressure, these particles were further uniformly synthesized by using microwave radiation. The catalyst was analyzed using UV, IR and scanning electron microscopic techniques. Synthesized 1,3-dimethyl- 5-benzylidene-barbituric acid was assayed to study its inhibitory action against TAU protein.
{"title":"Green Synthesis of Barbituric Acid Derivative via Goldsmith Effluent Initiated Gold\u0000Nanoparticles and its Molecular Docking Study against Alzheimer Drug Target","authors":"S. V. Thakare, A. Borhade, T. Patil","doi":"10.14233/ajomc.2021.ajomc-p332","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p332","url":null,"abstract":"A convenient and efficient synthesis of 1,3-dimethyl-5-benzylidenebarbituric acid derivatives via gold nanoparticles is carried out. The gold nanoparticles were initiated from novel and low-cost goldsmith effluent source using green reducing agent D-glucose. By mediating autoclave at 121 ºC and 15 lb/cm2 pressure, these particles were further uniformly synthesized by using microwave radiation. The catalyst was analyzed using UV, IR and scanning electron microscopic techniques. Synthesized 1,3-dimethyl- 5-benzylidene-barbituric acid was assayed to study its inhibitory action against TAU protein.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81675515","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-p341
N. H. Lalavani, K. A. Bhensdadia, S. Baluja
In present work, a convenient method for the nucleophilic ring-opening of epoxides with secondary amine in presence of ethyl acetate as a polar aprotic solvent using catalytic amount of base is described. Present method is highly regioselective and furnishes the products in short time of period with excellent yield. The regioselectivity of this ring opening was confirmed using FT-IR, 1H NMR, 13C NMR, elemental analysis and mass spectral data. The antimicrobial screening of all these synthesized compounds was done against some bacterial and fungal strains in two polar solvents, DMSO and DMF using agar well diffusion method. These compounds showed good inhibition of bacterial strains and potent against fungal strains than standard drug.
{"title":"Highly Regioselective Ring-Opening of Epoxides: Synthesis and\u0000Biological Evaluation as Potent Antimicrobial Agents","authors":"N. H. Lalavani, K. A. Bhensdadia, S. Baluja","doi":"10.14233/ajomc.2021.ajomc-p341","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p341","url":null,"abstract":"In present work, a convenient method for the nucleophilic ring-opening of epoxides with secondary amine in presence of ethyl acetate as a polar aprotic solvent using catalytic amount of base is described. Present method is highly regioselective and furnishes the products in short time of period with excellent yield. The regioselectivity of this ring opening was confirmed using FT-IR, 1H NMR, 13C NMR, elemental analysis and mass spectral data. The antimicrobial screening of all these synthesized compounds was done against some bacterial and fungal strains in two polar solvents, DMSO and DMF using agar well diffusion method. These compounds showed good inhibition of bacterial strains and potent against fungal strains than standard drug.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74626300","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-p309
Pradip C. Bhalodiya, H. N. Patel, C. Sangani
An alkoxy benzamide derivatives are have been synthesized in four steps. Alkylation, halo phenol coupling, nitro group reduction and acid amine coupling gave in decent yield. Likewise, these targets were synthesized by coupling of 4-(3,4-dichlorophenoxy) aniline with N-(4-(3,4-dichlorophenoxy)phenyl)- 4-alkoxybenzamide by using (1-[bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxide hexa fluorophosphate, hexa fluorophosphate azabenzotriazole tetramethyl uronium) (HATU), N,N-diisopropylethylamine (DIPEA) in dimethylformamide (DMF) at 0 ºC to room temperature. Reduction of nitro group in the presence of 10% Pd/C, H2 (g) in MeOH at room temperature. Obtained in decent to excellent yield. Anti-tuberculosis activity of all synthesized derivatives (7a-l) was complete against the H37RV strain as per reported broth dilution method mentioned in experimental section. Bio-assay results showing that derivatives 7c, 7e and 7i exhibited exceptional activity against the H37RV strain with MIC value 62.5 μg/mL. Furthermore, other derivatives were showed poor potency against same strain when compared with standard drugs isoniazid and rifampicin.
{"title":"Synthesis, Characterization and Biological Activities of\u0000N-(4-(3,4-Dichlorophenoxy)-phenyl)-4-alkoxybenzamide Derivatives","authors":"Pradip C. Bhalodiya, H. N. Patel, C. Sangani","doi":"10.14233/ajomc.2021.ajomc-p309","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p309","url":null,"abstract":"An alkoxy benzamide derivatives are have been synthesized in four steps. Alkylation, halo phenol coupling, nitro group reduction and acid amine coupling gave in decent yield. Likewise, these targets were synthesized by coupling of 4-(3,4-dichlorophenoxy) aniline with N-(4-(3,4-dichlorophenoxy)phenyl)- 4-alkoxybenzamide by using (1-[bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxide hexa fluorophosphate, hexa fluorophosphate azabenzotriazole tetramethyl uronium) (HATU), N,N-diisopropylethylamine (DIPEA) in dimethylformamide (DMF) at 0 ºC to room temperature. Reduction of nitro group in the presence of 10% Pd/C, H2 (g) in MeOH at room temperature. Obtained in decent to excellent yield. Anti-tuberculosis activity of all synthesized derivatives (7a-l) was complete against the H37RV strain as per reported broth dilution method mentioned in experimental section. Bio-assay results showing that derivatives 7c, 7e and 7i exhibited exceptional activity against the H37RV strain with MIC value 62.5 μg/mL. Furthermore, other derivatives were showed poor potency against same strain when compared with standard drugs isoniazid and rifampicin.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"69 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81221857","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-p322
H. Parekh, M. Chauhan, N. Solanki, V. Shah
In present work, a series of novel [1,2,4]triazolo[1,5-a]quinoline derivatives (HP-101-110) have been synthesized using multi-component reaction at room temperature in the presence of ammonium chloride as mild, cost effective green catalyst along with water as eco-friendly green solvent. The synthesis of 1,2,4-triazolo[1,5-a]quinolines (HP-101-110) was achieved by two step process. In first step, diversified Hantzsch pyridine reaction of an appropriate aromatic aldehyde, malononitrile, dimedone and benz hydrazide using ethanol as a solvent gives N-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8- tetrahydro-quinolin-1(4H)-yl)-4-hydroxybenzamide derivatives. In the second step, synthesis of the final product 2-(4-hydroxyphenyl)-8,8-dimethyl-6-oxo-5-phenyl-6,7,8,9-tetrahydro[1,2,4]triazolo[1,5- a]-quinoline-4-carbonitriles was achieved by the intramolecular cyclization of step 1 product.The structure of all the synthesized compounds (HP101-110) has been elucidated by FT-IR, 1H & 13C NMR, mass spectral data and elemental analyses.
{"title":"A Clean, Benign, Energy Efficient One-Pot Multicomponent Synthesis and\u0000Bio-evaluation of Novel [1,2,4]Triazolo[1,5-a]quinolines","authors":"H. Parekh, M. Chauhan, N. Solanki, V. Shah","doi":"10.14233/ajomc.2021.ajomc-p322","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p322","url":null,"abstract":"In present work, a series of novel [1,2,4]triazolo[1,5-a]quinoline derivatives (HP-101-110) have been synthesized using multi-component reaction at room temperature in the presence of ammonium chloride as mild, cost effective green catalyst along with water as eco-friendly green solvent. The synthesis of 1,2,4-triazolo[1,5-a]quinolines (HP-101-110) was achieved by two step process. In first step, diversified Hantzsch pyridine reaction of an appropriate aromatic aldehyde, malononitrile, dimedone and benz hydrazide using ethanol as a solvent gives N-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8- tetrahydro-quinolin-1(4H)-yl)-4-hydroxybenzamide derivatives. In the second step, synthesis of the final product 2-(4-hydroxyphenyl)-8,8-dimethyl-6-oxo-5-phenyl-6,7,8,9-tetrahydro[1,2,4]triazolo[1,5- a]-quinoline-4-carbonitriles was achieved by the intramolecular cyclization of step 1 product.The structure of all the synthesized compounds (HP101-110) has been elucidated by FT-IR, 1H & 13C NMR, mass spectral data and elemental analyses.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88106359","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-p340
K. A. Bhensdadia, P. L. Kalavadiya, N. H. Lalavani, S. Baluja
A novel series of dihydropyrido[2,3-d]pyrimidine derivatives were synthesized by multicomponent domino cyclization via the one-pot three component reaction of 6-amino uracil, substituted aryl aldehydes and N-methyl-1-(methylthio)-2-nitroethenamine in the presence of PTSA 10 mol% as a catalyst. The structures of these synthesized compounds were characterized by spectral analysis. Further the synthesized compounds screened for in vitro antimicrobial activity. Among all the compounds, compound 4b containing flouro substitution exhibited good inhibition against the tested species.
{"title":"PTSA-Catalyzed One Pot Domino Synthesis of Dihydropyrido[2,3-d]pyrimidine\u0000Derivatives and their Antimicrobial Activity","authors":"K. A. Bhensdadia, P. L. Kalavadiya, N. H. Lalavani, S. Baluja","doi":"10.14233/ajomc.2021.ajomc-p340","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p340","url":null,"abstract":"A novel series of dihydropyrido[2,3-d]pyrimidine derivatives were synthesized by multicomponent domino cyclization via the one-pot three component reaction of 6-amino uracil, substituted aryl aldehydes and N-methyl-1-(methylthio)-2-nitroethenamine in the presence of PTSA 10 mol% as a catalyst. The structures of these synthesized compounds were characterized by spectral analysis. Further the synthesized compounds screened for in vitro antimicrobial activity. Among all the compounds, compound 4b containing flouro substitution exhibited good inhibition against the tested species.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"204 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91477031","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-p334
Meenakshi Singh, Mukesh Kumar, N. Singh, Shikha Sharma, Neha Agarwal, Indresh Verma, Satyavir Singh, N. Siddiqui, S. Javed
In this work, the quantum computations of newly synthesized N-(4-hydroxyphenyl)picolinamide (4-HPP) is focused. Density functional theory (DFT) was used to perform the quantum calculations. The optimized molecular geometry was obtained using the B3LYP and MP2 methods employing 6-311++G(d,p) basis set, which served as the foundation for all subsequent calculations. The experimental data was compared with the calculated vibrational frequencies and NMR spectra. With the use of the molecular electrostatic potential surface (MEP) and the Fukui functions, the charge distribution, reactive regions and electrostatic potential were displayed. The chemical activity of the 4-HPP was evaluated by the energy difference between HOMO and LUMO. For better understanding of the intermolecular charge transfer (ICT), natural bond order analysis (NBO) was used. At various temperatures, thermodynamic parameters such as Gibb’s free energy, enthalpy and entropy were determined. The electrophilicity index was used to portray the molecule’s bioactivity and molecular docking was used to show the interaction between the ligand and the protein. The nature of the molecule was determined by drug similarity when expecting its application for medical purposes.
{"title":"Quantum Computational, Spectroscopic and Molecular Docking\u0000Studies on N-(4-Hydroxyphenyl)picolinamide","authors":"Meenakshi Singh, Mukesh Kumar, N. Singh, Shikha Sharma, Neha Agarwal, Indresh Verma, Satyavir Singh, N. Siddiqui, S. Javed","doi":"10.14233/ajomc.2021.ajomc-p334","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p334","url":null,"abstract":"In this work, the quantum computations of newly synthesized N-(4-hydroxyphenyl)picolinamide (4-HPP) is focused. Density functional theory (DFT) was used to perform the quantum calculations. The optimized molecular geometry was obtained using the B3LYP and MP2 methods employing 6-311++G(d,p) basis set, which served as the foundation for all subsequent calculations. The experimental data was compared with the calculated vibrational frequencies and NMR spectra. With the use of the molecular electrostatic potential surface (MEP) and the Fukui functions, the charge distribution, reactive regions and electrostatic potential were displayed. The chemical activity of the 4-HPP was evaluated by the energy difference between HOMO and LUMO. For better understanding of the intermolecular charge transfer (ICT), natural bond order analysis (NBO) was used. At various temperatures, thermodynamic parameters such as Gibb’s free energy, enthalpy and entropy were determined. The electrophilicity index was used to portray the molecule’s bioactivity and molecular docking was used to show the interaction between the ligand and the protein. The nature of the molecule was determined by drug similarity when expecting its application for medical purposes.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"56 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90875323","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-p335
Kanchan S. Joshi-Kulkarni, T. Chhowala, B. Ajalkar
Microwave assisted catalytic efficiency of Envirocat EPZ-10 was explored in solvent free green synthesis of 1-amidoalkyl-2-naphthols by the reaction of aldehyde, 2-naphthol and acetamide. The products formed were characterized by spectroscopic methods such as NMR, IR and mass spectroscopy. The merits of developed synthetic method are use of Envirocat EPZ-10 as eco-friendly, reusable and heterogeneous catalysts, solvent-free reaction, shorter reaction time and easy isolation of product.
{"title":"Microwave Assisted Envirocat EPZ-10 Catalyzed Multi-component\u0000Synthesis of 1-Amidoalkyl-2-naphthols","authors":"Kanchan S. Joshi-Kulkarni, T. Chhowala, B. Ajalkar","doi":"10.14233/ajomc.2021.ajomc-p335","DOIUrl":"https://doi.org/10.14233/ajomc.2021.ajomc-p335","url":null,"abstract":"Microwave assisted catalytic efficiency of Envirocat EPZ-10 was explored in solvent free green synthesis of 1-amidoalkyl-2-naphthols by the reaction of aldehyde, 2-naphthol and acetamide. The products formed were characterized by spectroscopic methods such as NMR, IR and mass spectroscopy. The merits of developed synthetic method are use of Envirocat EPZ-10 as eco-friendly, reusable and heterogeneous catalysts, solvent-free reaction, shorter reaction time and easy isolation of product.","PeriodicalId":8846,"journal":{"name":"Asian Journal of Organic & Medicinal Chemistry","volume":"17 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77836329","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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