Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6183
The photophysical and singlet oxygen generation studies of a few water-soluble triazatriangulenium cations (TATA) are reported. The photophysical studies include absorption spectrum, fluorescence spectrum, fluorescence quantum yield, fluorescence lifetime, triplet life time, triplet quantum yield and phosphorescence spectrum. The singlet and triplet energy levels of the compounds were determined. The triplet state properties have been characterized using nanosecond laser flash photolysis studies. The singlet oxygen generation has been estimated using chemical actinometry using disodium-9,10-anthracenedipropionic acid in water and 1,3-diphenylisobenzofuran in acetonitrile as the chemical actinometers and rose bengal was used as reference.
{"title":"Photophysical and singlet oxygen generation studies of a few water soluble triazatriangulenium salts","authors":"","doi":"10.56042/ijc.v62i10.6183","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6183","url":null,"abstract":"The photophysical and singlet oxygen generation studies of a few water-soluble triazatriangulenium cations (TATA) are reported. The photophysical studies include absorption spectrum, fluorescence spectrum, fluorescence quantum yield, fluorescence lifetime, triplet life time, triplet quantum yield and phosphorescence spectrum. The singlet and triplet energy levels of the compounds were determined. The triplet state properties have been characterized using nanosecond laser flash photolysis studies. The singlet oxygen generation has been estimated using chemical actinometry using disodium-9,10-anthracenedipropionic acid in water and 1,3-diphenylisobenzofuran in acetonitrile as the chemical actinometers and rose bengal was used as reference.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135884910","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6186
The target molecule 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (BHMD) has best binding energy of –7.5 kcal/mol with 5YOK protein of HIV-1 protease. The theoretical studies of the target molecule have been carried out using Gaussian 16W software and viewed by Gaussview 06 software. Bond length, bond angle and dihedral angle of optimized geometry have been performed by DFT method with B3LYP/6-311G (d,p) basis set. The charge transfer and electronic properties of the target molecule have been explained on the basis of highest occupied molecular orbital and lowest unoccupied molecular orbital and its energy values have been used for calculating the global chemical reactivity parameters. In addition to that, molecular electrostatic potential and Mulliken population analysis have been calculated and discussed for predicting the reactive site. NBO analysis has been used to study the charge delocalization and stability of the molecule. NCI and shaded surface map with projection effect of electron localization function have also been studied by Multiwfn 3.8 software.
{"title":"Synthesis, characterisation, in silico molecular docking and DFT studies of 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one","authors":"","doi":"10.56042/ijc.v62i10.6186","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6186","url":null,"abstract":"The target molecule 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (BHMD) has best binding energy of –7.5 kcal/mol with 5YOK protein of HIV-1 protease. The theoretical studies of the target molecule have been carried out using Gaussian 16W software and viewed by Gaussview 06 software. Bond length, bond angle and dihedral angle of optimized geometry have been performed by DFT method with B3LYP/6-311G (d,p) basis set. The charge transfer and electronic properties of the target molecule have been explained on the basis of highest occupied molecular orbital and lowest unoccupied molecular orbital and its energy values have been used for calculating the global chemical reactivity parameters. In addition to that, molecular electrostatic potential and Mulliken population analysis have been calculated and discussed for predicting the reactive site. NBO analysis has been used to study the charge delocalization and stability of the molecule. NCI and shaded surface map with projection effect of electron localization function have also been studied by Multiwfn 3.8 software.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883165","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6190
A new method portraying the utility of lead tetraacetate as an oxidizing agent in the synthesis of α-sulfonyloxyketones from aryl ketones and sulfonic acids has been described. This methodology offers a new alternative for the synthesis of a series of α-sulfonyloxyketones with broad substrate scope, easy availability of reactants as well as the use of simple oxidant.
{"title":"Oxidative α-sulfonyloxylation of aryl ketones with sulfonic acids by lead tetraacetate","authors":"","doi":"10.56042/ijc.v62i10.6190","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6190","url":null,"abstract":"A new method portraying the utility of lead tetraacetate as an oxidizing agent in the synthesis of α-sulfonyloxyketones from aryl ketones and sulfonic acids has been described. This methodology offers a new alternative for the synthesis of a series of α-sulfonyloxyketones with broad substrate scope, easy availability of reactants as well as the use of simple oxidant.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"70 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883161","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6184
Parkinson's disease is caused by damage to the dopaminergic nerves in brain. Levodopa has been widely used to treat Parkinson's disease. The levodopa nano encapsulation aims to improve drug-delivery efficiency thereby increasing the concentration of released levodopa in the brain. This study aims to obtain the optimum conditions for levodopa nano encapsulation in nanostarch, the characteristics of levodopa–starch nanocapsules, encapsulation efficiency, and its drug-release capabilities. Levodopa nano encapsulation has been carried out by ultrasonication method. Characterization has been carried out by FTIR, SEM, and TEM. The encapsulation efficiency is measured through changes in levodopa concentrations using a UV-Vis spectrometer. The drug release profile has been measured at pH 1.2 and 7.4 for 5 hours. The optimum conditions for levodopa nano encapsulation in nanostarch have been obtained at a mass ratio of nanostarch, maltodextrin and levodopa of 1:3:1. The SEM and TEM characterization show that levodopa–starch nanocapsules have a spherical morphology with the particle size ranged from 17.77-49.43 nm. The FTIR characterization show the presence of new peaks for C=O stretch and N-H bend. The highest encapsulation efficiency has been obtained at 46.11%. Drug release capability has been obtained by 40.93% in pH 1.2 media and 48.28% in pH 7.4 media for 5 hours of released time.
{"title":"Levodopa nanoencapsulation in nanostarch as anti-Parkinsonian drugs candidate","authors":"","doi":"10.56042/ijc.v62i10.6184","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6184","url":null,"abstract":"Parkinson's disease is caused by damage to the dopaminergic nerves in brain. Levodopa has been widely used to treat Parkinson's disease. The levodopa nano encapsulation aims to improve drug-delivery efficiency thereby increasing the concentration of released levodopa in the brain. This study aims to obtain the optimum conditions for levodopa nano encapsulation in nanostarch, the characteristics of levodopa–starch nanocapsules, encapsulation efficiency, and its drug-release capabilities. Levodopa nano encapsulation has been carried out by ultrasonication method. Characterization has been carried out by FTIR, SEM, and TEM. The encapsulation efficiency is measured through changes in levodopa concentrations using a UV-Vis spectrometer. The drug release profile has been measured at pH 1.2 and 7.4 for 5 hours. The optimum conditions for levodopa nano encapsulation in nanostarch have been obtained at a mass ratio of nanostarch, maltodextrin and levodopa of 1:3:1. The SEM and TEM characterization show that levodopa–starch nanocapsules have a spherical morphology with the particle size ranged from 17.77-49.43 nm. The FTIR characterization show the presence of new peaks for C=O stretch and N-H bend. The highest encapsulation efficiency has been obtained at 46.11%. Drug release capability has been obtained by 40.93% in pH 1.2 media and 48.28% in pH 7.4 media for 5 hours of released time.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"71 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135884152","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6181
In this work we carried out theoretical evaluation of the potential use of BODIPY and related compounds as photosensitizer in photodynamic therapy (PDT). Five compounds bearing the chromophore of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) with substituent elements from the fourth column in the periodic table (Si-Ge-Sn-Pb) have been investigated. In the present study the density functional theory and its time dependent extension TD-DFT have been used to calculate the energy of ground, singlet-triplet excited states and energy for The electronic absorption spectra, transition dipole moments (TDM) for spin-allowed S0→Sn and other properties have been calculated. The results of this work show that among the studied compounds, PM-Sn is potentially the best option for photosensitizer in PDT.
{"title":"Theoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapy","authors":"","doi":"10.56042/ijc.v62i10.6181","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6181","url":null,"abstract":"In this work we carried out theoretical evaluation of the potential use of BODIPY and related compounds as photosensitizer in photodynamic therapy (PDT). Five compounds bearing the chromophore of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) with substituent elements from the fourth column in the periodic table (Si-Ge-Sn-Pb) have been investigated. In the present study the density functional theory and its time dependent extension TD-DFT have been used to calculate the energy of ground, singlet-triplet excited states and energy for The electronic absorption spectra, transition dipole moments (TDM) for spin-allowed S0→Sn and other properties have been calculated. The results of this work show that among the studied compounds, PM-Sn is potentially the best option for photosensitizer in PDT.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"2023 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135884929","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6191
The aim of this study is to carry out the catalyst-free green synthesis of tetrahydro benzopyran derivatives and investigation their antibacterial, antifungal activity against some microorganisms. The investigated compounds exhibit promising activities.
{"title":"Biological activity of benzopyran derivatives against some microorganisms","authors":"","doi":"10.56042/ijc.v62i10.6191","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6191","url":null,"abstract":"The aim of this study is to carry out the catalyst-free green synthesis of tetrahydro benzopyran derivatives and investigation their antibacterial, antifungal activity against some microorganisms. The investigated compounds exhibit promising activities.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"125 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135884439","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6189
N-(3-Chloro-2-methyl phenyl)-2-(3,4-dichlorobenzylidene)hydrazine-1-carbothioamide has been synthesized by the condensation of 3,4-dichlorobenzaldehyde with (3-chloro-2-methyl phenyl)-3-thiosemicarbazide. The structure of the novel synthesized thiosemicarbazone compound is well-characterized by FT-IR and NMR spectroscopic methods, and X-ray experiment. The geometry from X-ray experiment of the compound has been compared using the Hartree-Fock (HF) and density functional theory (DFT) methods with the 6-31+G(d) basis set. The obtained results show that the calculated results can well reproduce the structure of the compound. Mulliken charge, MEP, FMO, and Hirshfeld surface analysis have also been performed for the structure.
{"title":"Synthesis, spectroscopic characterizations, and comparison of experimental, and theoretical results of N-(3-chloro-2-methylphenyl)-2-(3,4-dichlorobenzylidene) thiosemicarbazone","authors":"","doi":"10.56042/ijc.v62i10.6189","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6189","url":null,"abstract":"N-(3-Chloro-2-methyl phenyl)-2-(3,4-dichlorobenzylidene)hydrazine-1-carbothioamide has been synthesized by the condensation of 3,4-dichlorobenzaldehyde with (3-chloro-2-methyl phenyl)-3-thiosemicarbazide. The structure of the novel synthesized thiosemicarbazone compound is well-characterized by FT-IR and NMR spectroscopic methods, and X-ray experiment. The geometry from X-ray experiment of the compound has been compared using the Hartree-Fock (HF) and density functional theory (DFT) methods with the 6-31+G(d) basis set. The obtained results show that the calculated results can well reproduce the structure of the compound. Mulliken charge, MEP, FMO, and Hirshfeld surface analysis have also been performed for the structure.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883292","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.1578
De novo drug design tends to discover a new chemical entity that sits at the active site of the target protein, receptor or enzyme. It starts by exploiting an existing moiety and we keep modifying it by adding or subtracting fragments step-by-step, so that maybe when a particular group is added it increases the electrostatic interaction or it improves the hydrophobic interaction or it produces a good hydrogen bond donor or it reduces steric repulsions or van der Walls repulsion. Assembling of the novel moieties from pieces that are positioned optimally in favourable regions of the active site a newly designed drug candidate is obtained. Keeping in mind about the havoc caused by SARS, MERS and SARS-CoV-2 we designed a novel triazole molecule triazole-naphthamide with the help of De novo drug design and synthesized it. Indirect medicinal properties were determined by In-Silico approach, ADMET prediction and by steady state fluorescence measurements at 298 K to determine the interaction properties with the transport proteins bovine serum albumin (BSA), human serum albumin (HSA) and Bromelain (BMLN). Complexation for both protein-ligand complexes causes quenching of the tryptophan (Trp) emission presents in the proteins and in the enzymeas evidenced by the fluorescence spectra. This study demonstrates significant binding of this compound to both serum albumins and bromelain. The fluorescence study aids in understanding how the protein's microenvironment deforms in response to ligand interaction. The fluorescence spectroscopic study of Trp residue in protein-ligand complexes showed that the strong quenching with the blue shift of the emission peak of serum albumin proteins whereas quenching of Trp residue of bromelain was associated with a small red shift, all three occurs through static quenching mechanism. Present study of triazole-naphthamide reveals its drug-able nature due to its ability to bind with the serum albumins also indicating its possibility of oral administration since it could bind with bromelain. Binding constant values are evaluated using methods such as Stern-Volmer and modified Scatchard equations.
{"title":"DE-NOVO DRUG DESIGN OF NOVEL 1,2,3–TRIAZOLE-NAPHTHAMIDE AS AN INHIBITOR OF SARS-COV-2 MAIN PROTEASE: SYNTHESIS, BIOINFORMATICS AND BIOPHYSICAL STUDIES","authors":"","doi":"10.56042/ijc.v62i10.1578","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.1578","url":null,"abstract":"De novo drug design tends to discover a new chemical entity that sits at the active site of the target protein, receptor or enzyme. It starts by exploiting an existing moiety and we keep modifying it by adding or subtracting fragments step-by-step, so that maybe when a particular group is added it increases the electrostatic interaction or it improves the hydrophobic interaction or it produces a good hydrogen bond donor or it reduces steric repulsions or van der Walls repulsion. Assembling of the novel moieties from pieces that are positioned optimally in favourable regions of the active site a newly designed drug candidate is obtained. Keeping in mind about the havoc caused by SARS, MERS and SARS-CoV-2 we designed a novel triazole molecule triazole-naphthamide with the help of De novo drug design and synthesized it. Indirect medicinal properties were determined by In-Silico approach, ADMET prediction and by steady state fluorescence measurements at 298 K to determine the interaction properties with the transport proteins bovine serum albumin (BSA), human serum albumin (HSA) and Bromelain (BMLN). Complexation for both protein-ligand complexes causes quenching of the tryptophan (Trp) emission presents in the proteins and in the enzymeas evidenced by the fluorescence spectra. This study demonstrates significant binding of this compound to both serum albumins and bromelain. The fluorescence study aids in understanding how the protein's microenvironment deforms in response to ligand interaction. The fluorescence spectroscopic study of Trp residue in protein-ligand complexes showed that the strong quenching with the blue shift of the emission peak of serum albumin proteins whereas quenching of Trp residue of bromelain was associated with a small red shift, all three occurs through static quenching mechanism. Present study of triazole-naphthamide reveals its drug-able nature due to its ability to bind with the serum albumins also indicating its possibility of oral administration since it could bind with bromelain. Binding constant values are evaluated using methods such as Stern-Volmer and modified Scatchard equations.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"55 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883157","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6188
The reactions of ferrocenylbisphosphine, [Fe{C5H4P(C6H4CH2NMe2-o)2}2] (1) comprising dangling amine functionalities with CuX yielded dinuclear complexes [{Cu2(μ-X)2}{Fe(C5H4P(C6H4CH2NMe2-o)2)2}] (2, X = Cl; 3, X = Br; 4 X = I). The reaction of 4 with pyridine affords a binuclear complex, [{Cu2I2(py)2}{Fe(C5H4P(C6H4CH2NMe2-o)2)2}] (5) (py = pyridine) in which each copper atom is tetracoordinated. Similarly, treatment of 4 with 2,2'-bipyridine in 1:1 molar ratio afforded the binuclear complex, [{Cu2I2(2,2′-bipy)}{Fe-(C5H4P(C6H4CH2NMe2-o)2)2}] (6). The equimolar reaction of 3 and 4,4'-bipyridine affords [{Cu2Br2(4,4′-bipy)}2{Fe(C5H4P- (C6H4CH2NMe2-o)2)2}2] (7) in good yield. The complexes 2 and 4 have been structurally characterized; both crystallize in the monoclinic space group with C2/c. In the crystal packing of 2 and 4, the invention-related intermolecular C-H×××X (X = Cl and I) and C-H×××p(ring) interactions are primarily responsible for the crystal packing. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing of 2 are from H×××H (81.7%), C×××H/H×××C (12.4%), Cl×××H/H×××Cl (4.3%) contacts, while those for 4 are from H×××H (80.9%), C×××H/H×××C (12.1%), I×××H/H×××I (5.4%) contacts.
{"title":"Synthesis, structural characterization and Hirshfeld surface analysis of copper(I) complexes containing hemilabile-ferrocenylbisphosphine [Fe{C5H4P(C6H4CH2NMe2-o)2}2]","authors":"","doi":"10.56042/ijc.v62i10.6188","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6188","url":null,"abstract":"The reactions of ferrocenylbisphosphine, [Fe{C5H4P(C6H4CH2NMe2-o)2}2] (1) comprising dangling amine functionalities with CuX yielded dinuclear complexes [{Cu2(μ-X)2}{Fe(C5H4P(C6H4CH2NMe2-o)2)2}] (2, X = Cl; 3, X = Br; 4 X = I). The reaction of 4 with pyridine affords a binuclear complex, [{Cu2I2(py)2}{Fe(C5H4P(C6H4CH2NMe2-o)2)2}] (5) (py = pyridine) in which each copper atom is tetracoordinated. Similarly, treatment of 4 with 2,2'-bipyridine in 1:1 molar ratio afforded the binuclear complex, [{Cu2I2(2,2′-bipy)}{Fe-(C5H4P(C6H4CH2NMe2-o)2)2}] (6). The equimolar reaction of 3 and 4,4'-bipyridine affords [{Cu2Br2(4,4′-bipy)}2{Fe(C5H4P- (C6H4CH2NMe2-o)2)2}2] (7) in good yield. The complexes 2 and 4 have been structurally characterized; both crystallize in the monoclinic space group with C2/c. In the crystal packing of 2 and 4, the invention-related intermolecular C-H×××X (X = Cl and I) and C-H×××p(ring) interactions are primarily responsible for the crystal packing. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing of 2 are from H×××H (81.7%), C×××H/H×××C (12.4%), Cl×××H/H×××Cl (4.3%) contacts, while those for 4 are from H×××H (80.9%), C×××H/H×××C (12.1%), I×××H/H×××I (5.4%) contacts.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"31 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883293","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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.3779
Monoamine oxidase (MAO) enzymes oversee the concentration of neurotransmitters and intracellular amines in the brain and peripheral tissues by catalysing their oxidative deamination and represents a crucial target in drug designing for the management of neurological and psychiatric disorders. Present study is an effort to present an economical fast high throughput screening easy method to identify indole analogues as potent MAO inhibitors, using different computational techniques. CoMSIA field-based 3D-QSAR models were developed by applying the partial least squares regression algorithm that exhibited satisfactory predictive and descriptive capability with statistical parameters R² (0.9557) and Q² (0.8529). Generated model (s) helped in explaining the key descriptors firmly related with MAO inhibitory activity and were used to generate library of 1853 indole derivatives. Library was evaluated and resulted in the dentification of 30indole derivatives with high docking scores (-9.978 to -7.136) in comparison to the antidepressant standard drug Isocarboxazid (-7.125). Further, these compounds were scrutinized through drug-likeliness profiles and Desmond's molecular dynamics simulations studies for 100 ns. Further in vitro and in vivo studies on these molecules might provide us with new drug candidate for the treatment of depression with high therapeutic index.
{"title":"3D-QSAR, Molecular Docking and ADME Studies on Indole Analogues Reveal Antidepressant Activity Through Monoamine Oxidase-A Inhibition","authors":"","doi":"10.56042/ijc.v62i10.3779","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.3779","url":null,"abstract":"Monoamine oxidase (MAO) enzymes oversee the concentration of neurotransmitters and intracellular amines in the brain and peripheral tissues by catalysing their oxidative deamination and represents a crucial target in drug designing for the management of neurological and psychiatric disorders. Present study is an effort to present an economical fast high throughput screening easy method to identify indole analogues as potent MAO inhibitors, using different computational techniques. CoMSIA field-based 3D-QSAR models were developed by applying the partial least squares regression algorithm that exhibited satisfactory predictive and descriptive capability with statistical parameters R² (0.9557) and Q² (0.8529). Generated model (s) helped in explaining the key descriptors firmly related with MAO inhibitory activity and were used to generate library of 1853 indole derivatives. Library was evaluated and resulted in the dentification of 30indole derivatives with high docking scores (-9.978 to -7.136) in comparison to the antidepressant standard drug Isocarboxazid (-7.125). Further, these compounds were scrutinized through drug-likeliness profiles and Desmond's molecular dynamics simulations studies for 100 ns. Further in vitro and in vivo studies on these molecules might provide us with new drug candidate for the treatment of depression with high therapeutic index.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135885217","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}
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