Virology & Mycology
Open Access
ISSN: 2161-0517
ISSN: 2161-0517
Department of Biotechnology, Kalinga Institute of Industrial Technology Deemed to be University, Bhubaneswar, Odisha, India
Research Article
The Hunt for Antipox Compounds against Monkeypox Virus Thymidylate Kinase and Scaffolding Protein Leveraging Pharmacophore Modeling, Molecular Docking, ADMET Studies and Molecular Dynamics Simulation Studies
Author(s): Ssemuyiga Charles*, Mulumba Pius Edgar and Ndugwa Anthony Kasoma
Cases of the monkeypox virus have been recorded in non-endemic nations and have continued to be reported in
several endemic nations since early May 2022. In this study, we modeled Monkeypox Virus (MPXV) Thymidylate
Kinase (TMPK) and scaffolding protein (D13) and these models and their templates were taken for small molecule
screening against 602,413 small molecules using pharmacophore modeling and molecular docking methods.
Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties were also computed followed by
Molecular simulation dynamics studies. All presented hits had superior molecular docking scores to used reference
standards of Cidofovir and Rifampicin. TMPK compounds displayed better ADMET profiles than D13 compounds,
hence the latter may necessitate ligand optimization. Following molecular dynamics simulation, analysis revealed that.. View More»
DOI:
10.35248/2161-0517.23.12.280