DFT Analysis, ADME, antibacterial activity and molecular docking studies of 2-(3-aryl-1,2,4-oxadiazol-5-yl)-n-phenylacetamide derivatives
By: Kasula, Susmitha
.
Contributor(s): Kandukoori, Srivani.
Publisher: New Delhi CSIR 2022Edition: Vol.61, Nov.Description: 1216-1223p.Subject(s): GENERAL CHEMISTRYOnline resources: Click here
In:
Indian journal of chemistry (Section B)Summary: 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.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
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School of Pharmacy Archieval Section | Not for loan | 2023-0645 |
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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