Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Synthesis, DFT and In Silico Anti-COVID Evaluation of Novel Tetrazole Analogues Subject The topic of the resource ADMET; anti-COVID; click chemistry; DFT; one-pot synthesis; Tetrazole Description An account of the resource 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 &amp; Francis Group, LLC. Creator An entity primarily responsible for making the resource Devasia J.; Chinnam S.; Khatana K.; Shakya S.; Joy F.; Rudrapal M.; Nizam A. Source A related resource from which the described resource is derived Polycyclic Aromatic Compounds, Vol-43, No. 3, pp. 1941-1956. Publisher An entity responsible for making the resource available Taylor and Francis Ltd. Date A point or period of time associated with an event in the lifecycle of the resource 2023-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1080/10406638.2022.2036778" target="_blank" rel="noreferrer noopener">https://doi.org/10.1080/10406638.2022.2036778</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125309001&amp;doi=10.1080%2F10406638.2022.2036778&amp;partnerID=40&amp;md5=9010ac5693cd559fe158fef557312d85" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125309001&amp;doi=10.1080%2f10406638.2022.2036778&amp;partnerID=40&amp;md5=9010ac5693cd559fe158fef557312d85</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 10406638 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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