Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies |
| |
| Authors: | Mithun Rudrapal Ismail Celik Sampath Chinnam Mohammad Azam Ansari Johra Khan Saad Alghamdi Mazen Almehmadi James H. Zothantluanga Shubham J. Khairnar |
| |
| Affiliation: | 1. Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research, Pune 411019, Maharashtra, India;2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri 38280, Turkey;3. Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University, Belgaum), Bengaluru 560054, Karnataka, India;4. Department of Epidemic Disease Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, Dammam 31441, Saudi Arabia;5. Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah 11952, Saudi Arabia;6. Health and Basic Sciences Research Center, Majmaah University, Al Majmaah 11952, Saudi Arabia;7. Laboratory Medicine Department, Faculty of Applied Medical Sciences, Um Al-Qura University, Makkah 24382, Saudi Arabia;8. Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia;9. Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh 786004, Assam, India;10. MET Institute of Pharmacy, Bhujbal Knowledge City, Nasik 422003, Maharashtra, India |
| |
| Abstract: | The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4′-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively. |
| |
| Keywords: | SARS-CoV-2 Mpro PLpro Spice phytochemicals Molecular docking Molecular dynamics |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
