DFT Analysis, ADME, antibacterial activity and molecular docking studies of 2-(3-aryl-1,2,4-oxadiazol-5-yl)-n-phenylacetamide derivatives
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Title |
DFT Analysis, ADME, antibacterial activity and molecular docking studies of 2-(3-aryl-1,2,4-oxadiazol-5-yl)-n-phenylacetamide derivatives
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Creator |
Kasula, Susmitha
Kandukoori, Srivani Eppakayala, Laxminarayana Maringant, Thirumala Chary |
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Subject |
1,2,4-oxadiazole
DFT Molecular Docking MurE ligases(PDB ID: 7b6k) |
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Description |
1216-1223
Quantum computational study based on density functional theory (DFT/B3LYP) using basis set 6-311G (d,p) a number of global and local reactivity descriptors have been computed to predict the reactivity and the reactive sites on the 2-(3-aryl- 1,2,4-oxadiazol-5-yl)-n-phenylacetamideoxadiazole derivatives. The molecular geometry and the electronic properties such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) are investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. The in silico pharmacokinetics showed that nearly all derivatives obeyed Lipinski rule of 5 with low toxicity and metabolic stability. The antibacterial activity was carried out against B. subtilis, S. aureus, P.aeruginosa and E. coli, displaying considerable inhibition. MurE ligases, (PDB: 7b6k) participating in the intracellular steps of bacterial peptidoglycan biosynthesis, are taken as targets for molecular docking studies using Flare GUI software. The docking outcome revealed that these 1,2,4-oxadiazole analogues have highest LF rank score in the range -12.9 to -6.0 which shows that they act as potent antibacterial agents. |
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Date |
2022-11-11T09:26:22Z
2022-11-11T09:26:22Z 2022-11 |
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Type |
Article
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Identifier |
2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60819 https://doi.org/10.56042/ijc.v61i11.68275 |
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Language |
en
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Publisher |
NIScPR-CSIR, India
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Source |
IJC Vol.61(11) [Nov 2022]
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