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 Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors Subject The topic of the resource ADMET; Molecular docking; SARS coronavirus; synthesis; Zinc complexes Description An account of the resource A new SARS-CoV-2 virus and its variants including omicron created a pandemic situation and caused more deaths in worldwide prompted many researchers to explore potential drug candidates. In this connection, we explored the first-of-its-kind report on computational studies such as molecular docking, and ADMET properties of Zn(II) complexes. The studies revealed the novel zinc complexes have high binding affinities with the SARS-CoV-2 spike glycoprotein (6vxx) alpha variant (7EKF), beta variant (7ekg), gamma variant (7EKC), delta variant (7V8B), and the omicron variant (7T9J). Molecular docking results of RMSD for SARS-CoV-2 beta variant (7ekg) and gamma variant (7EKC) are within excellent chemical stability in their protein-ligand complex state and should be effective in the biological system. ADME studies provided the better results with no adverse effect of toxicity related AMES along with absence of hepatotoxicity and skin sensitization when compared to Molnupiravir drug and it has a greater hepatotoxicity. This study could open further exploration of these novel zinc complexes for SARS-CoV-2 inhibition. (2024) DergiPark. Creator An entity primarily responsible for making the resource Manjunatha M.N.; Chinnam S.; Challa M.; Sushmitha N.; Chigurupati S.; Bobbala P.; Patnala H.; Madamala S.; Fernandes V.T. Source A related resource from which the described resource is derived Turkish Computational and Theoretical Chemistry, Vol-8, No. 3, pp. 122-128. Publisher An entity responsible for making the resource available DergiPark Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.33435/tcandtc.1385998" target="_blank" rel="noreferrer noopener">https://doi.org/10.33435/tcandtc.1385998</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85195859190&amp;doi=10.33435%2Ftcandtc.1385998&amp;partnerID=40&amp;md5=ea9cf068ea6993fe4b2c08907a5fa317" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85195859190&amp;doi=10.33435%2ftcandtc.1385998&amp;partnerID=40&amp;md5=ea9cf068ea6993fe4b2c08907a5fa317</a> Rights Information about rights held in and over the resource All Open Access; Gold Open Access Relation A related resource ISSN: 25871722 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 Manjunatha M.N., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Chinnam S., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Challa M., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Sushmitha N., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Chigurupati S., Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, Qassim University, Buraydah, 52571, Saudi Arabia, Department of Biotechnology, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Saveetha Nagar Thandalam, Chennai, 602105, India; Bobbala P., R.K. College of Engineering, Kethanakonda, Ibrahimpatnam, Andhra Pradesh, Vijayawada, 521456, India; Patnala H., Department of Science &amp; Humanities, MLR Institute of Technology, Telangana, Hyderabad, 500043, India; Madamala S., Department of Chemistry, MVJ College of Engineering, Near ITBP, Whitefield, Karnataka, Bengaluru, 560067, India; Fernandes V.T., CHRIST (Deemed to be University), Hosur Road, Karnataka, Bengaluru, 560029, India