Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors
- Title
- Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors
- Creator
- Manjunatha M.N.; Chinnam S.; Challa M.; Sushmitha N.; Chigurupati S.; Bobbala P.; Patnala H.; Madamala S.; Fernandes V.T.
- Description
- 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.
- Source
- Turkish Computational and Theoretical Chemistry, Vol-8, No. 3, pp. 122-128.
- Date
- 2024-01-01
- Publisher
- DergiPark
- Subject
- ADMET; Molecular docking; SARS coronavirus; synthesis; Zinc complexes
- Coverage
- 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 & 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
- Rights
- All Open Access; Gold Open Access
- Relation
- ISSN: 25871722
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Manjunatha M.N.; Chinnam S.; Challa M.; Sushmitha N.; Chigurupati S.; Bobbala P.; Patnala H.; Madamala S.; Fernandes V.T., “Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 25, 2025, https://archives.christuniversity.in/items/show/13617.