ItemArticle

Synthesis, DFT and In Silico Anti-COVID Evaluation of Novel Tetrazole Analogues

Title
Synthesis, DFT and In Silico Anti-COVID Evaluation of Novel Tetrazole Analogues
Creator
Devasia J.; Chinnam S.; Khatana K.; Shakya S.; Joy F.; Rudrapal M.; Nizam A.
Description
A new series of 3-aryl/heteroaryl-2-(1H-tetrazol-5-yl) acrylamides have been synthesized through catalyst-free, one-pot cascade reactions, utilizing click chemistry approach and evaluated for their anti-COVID activities against two proteins in silico. The structural properties of the synthesized molecules were evaluated based on DFT calculations. Total energy of the synthesized tetrazole compounds were obtained through computational analysis which indicate the high stability of the synthesized compounds. The Frontier Molecular Orbitals (FMO) and associated energies and molecular electrostatic potential (MEP) surfaces were generated for the compounds. Spectral analysis by DFT gave additional evidence to the structural properties of the synthesized molecules. All tetrazole analogues come under good ADMET data as they followed the standard value for ADMET parameters. Docking studies offered evidence of the molecules displaying excellent biological properties as an anti-Covid drug. Compound 4 g exhibited excellent anti-COVID-19 properties with four hydrogen binding interactions with amino acids GLN 2.486 GLN 2.436 THR 2.186 and HSD 2.468 with good full-fitness score (1189.12) and DeltaG (7.19). Similarly, compound 4d shown potent activity against anti-COVID-19 mutant protein (PDB: 3K7H) with three hydrogen binding interactions, i.e., SER 2.274 GLU 1.758 and GLU 1.853 with full-fitness score of 786.60) and DeltaG (6.85). The result of these studies revealed that the compounds have the potential to become lead molecules in the drug discovery process. 2022 Taylor & Francis Group, LLC.
Source
Polycyclic Aromatic Compounds, Vol-43, No. 3, pp. 1941-1956.
Date
2023-01-01
Publisher
Taylor and Francis Ltd.
Subject
ADMET; anti-COVID; click chemistry; DFT; one-pot synthesis; Tetrazole
Coverage
Devasia J., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Chinnam S., Department of Chemistry, M. S. Ramaiah Institute of Technology (Visvesvaraya Technological University, Belgaum), Karnataka, Bengaluru, India; Khatana K., Department of Applied Sciences (Chemistry), IIMT College of Polytechnic, Uttar Pradesh, Greater Noida, India; Shakya S., Department of Chemistry, Aligarh Muslim University, Uttar Pradesh, Aligarh, India; Joy F., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Rudrapal M., Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education and Research, Maharashtra, Pune, India; Nizam A., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, India
Rights
Restricted Access
Relation
ISSN: 10406638
Format
Online
Language
English
Type
Article

Collection

Articles

Citation

Devasia J.; Chinnam S.; Khatana K.; Shakya S.; Joy F.; Rudrapal M.; Nizam A., “Synthesis, DFT and In Silico Anti-COVID Evaluation of Novel Tetrazole Analogues,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 27, 2025, https://archives.christuniversity.in/items/show/14763.

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