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<p>DFT Analysis, ADME, antibacterial activity and molecular docking studies of <br /> 2-(3-aryl-1,2,4-oxadiazol-5-yl)-n-phenylacetamide derivatives</p>

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Title Statement <p>DFT Analysis, ADME, antibacterial activity and molecular docking studies of <br /> 2-(3-aryl-1,2,4-oxadiazol-5-yl)-n-phenylacetamide derivatives</p>
 
Added Entry - Uncontrolled Name Susmitha, K ; Department of Chemistry, St. Francis College for Women, Begumpet, Hyderabad, 500 016 India
Srivani, K ; Lal Bahadur College, Post Graduate Centre, Mulugu Cross road, Nizampura, Warangal 506 002 India
Laxminarayana, E ; Sreenidhi Institute of Science and Technology (Autonomous) Yamnampet, Ghatkesar, Hyderabad India
Chary, M Thirumala ; Jawaharlal Nehru Technological University, Kukatpally, Hyderabad, 500 085 India
 
Uncontrolled Index Term 1,2,4-oxadiazole,DFT, Molecular Docking, MurE ligases(PDB ID: 7b6k)
 
Summary, etc. <p style="text-align: justify;">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 <em>in silico</em> pharmacokinetics showed that nearly all derivatives obeyed Lipinski rule of 5 with low toxicity and metabolic stability. The antibacterial activity was carried out against <em>B. subtilis, </em>S. <em>aureus, </em><em>P.aeruginosa</em> and E. <em>coli</em>,<em> </em>displaying considerable inhibition<em>. </em>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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-11-14 15:22:20
 
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http://op.niscair.res.in/index.php/IJC/article/view/68275
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 11 (2022): Indian Journal of Chemistry-(IJC)
 
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