Molecular docking analysis of selected phytochemicals against SARS-CoV-2 M pro receptor
- PDF / 2,938,880 Bytes
- 16 Pages / 595.276 x 790.866 pts Page_size
- 73 Downloads / 127 Views
RESEARCH ARTICLES
Molecular docking analysis of selected phytochemicals against SARS‑CoV‑2 Mpro receptor Saksham Garg2 · Ashutosh Anand2 · Yash Lamba3 · Arpita Roy1 Received: 3 August 2020 / Revised: 4 September 2020 / Accepted: 11 September 2020 © Society for Plant Research 2020
Abstract Presently world is on a war with the novel coronavirus and with no immediate treatments available the scourge caused by the SARS-CoV-2 is increasing day by day. A lot of researches are going on for the potential drug candidate that could help the healthcare system in this fight. Plants are a natural data bank of bioactive compounds. Many phytochemicals are being studied for various ailments including cancer, bacterial and viral infections, etc. The present study aims to screen 38 bioactive compounds from 5 selected plants viz., Azadirachta indica, Curcuma longa, Zingiber officinale, Ocimum basilicum and Panax ginseng against SARS-CoV-2. Lipinski’s rule was taken as the foundation for initial screening. Shortlisted compounds were subjected to molecular docking study with Mpro receptor present in SARS-CoV-2. The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are − 9.51 kcal/ mol, − 8.47 kcal/mol, − 8.66 kcal/mol and − 9.63 kcal/mol respectively. Based on bioavailability radar studies gedunin and epoxyazadiradione are the two most potent compounds which are used for molecular dynamics simulation studies. Molecular dynamics studies showed that gedunin is more potent than epoxyazadiradione. To find the effectiveness and to propose the exact mechanism, in-vitro studies can be further performed on gedunin. Keywords Coronavirus · Phytochemicals · Molecular docking · Molecular dynamics
Introduction As per World Health Organization (WHO), on August 8, 2020, there were over 18.9 million confirmed cases of COVID-19 worldwide with the total death toll of over 709 thousand. Following the USA and Brazil, India has the thirdhighest confirmed COVID-19 cases with toll going over 1.7 million cases (https://www.who.int/emergencies/diseases/ novel-coronavirus-2019/situation-repor ts/). In December 2019, an outbreak of pneumonia cases in Wuhan, Hubei Province, PRC (People’s republic of China) was recorded. The unknown pathogen entity was soon identified as a novel coronavirus. Therefore, pneumonia caused by the virus was
* Arpita Roy [email protected] 1
Department of Biotechnology, School of Engineering and Technology, Sharda University, Greater Noida, India
2
Department of Biotechnology, Delhi Technological University, Delhi, India
3
Cluster Innovation Center, University of Delhi, Delhi, India
termed as Novel Coronavirus Infected Pneumonia (NCIP). Initially, the virus was called 2019-nCoV, which was later changed to SARS-CoV-2 by the International Committee on the Taxonomy of Viruses. The taxonomy was soon followed by the declaration of a pandemic on March 11, 2020 by the WHO (Huang et al. 2020). Belonging to the family of Co
Data Loading...
