1. Evaluation of Lens culinaris phytochemicals in binding to the 3C-like protease of SARS-CoV-2 – A molecular docking approach
- Author
-
Anamul Hasan, Rownak Jahan, Khoshnur Jannat, Tohmina Afroze Bondhon, Md Shahadat Hossan, Snehali Mazumder, Ayesha Fatima, Maria de Lourdes Pereira, Christophe Wiart, Veeranoot Nissapatorn, and Mohammed Rahmatullah
- Subjects
Coronavirus disease 2019 (COVID-19) ,Lens culinaris ,Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ,medicine.medical_treatment ,Phytochemicals ,Protein Data Bank (RCSB PDB) ,medicine.disease_cause ,03 medical and health sciences ,Viewpoint ,0302 clinical medicine ,Medicine ,030212 general & internal medicine ,Coronavirus ,Bangladesh ,Protease ,biology ,SARS-CoV-2 ,business.industry ,COVID-19 ,Active site ,General Medicine ,medicine.anatomical_structure ,Biochemistry ,Polyphenol ,Lens (anatomy) ,biology.protein ,business - Abstract
The novel coronavirus known as SARS-CoV-2 and the virus-induced disease COVID-19 has caused widespread concerns due to its contagiousness, fatality rate, and the absence of drug(s). This study investigated Lens culinaris and its phytochemicals, especially the flavonoids. The compounds were assessed through molecular docking studies for their binding abilities with the major protease of the novel coronavirus, SARS-CoV-2 (PDB: 6LU7). A total of 42 phytochemicals of Lens culinaris were analyzed through molecular docking studies for their binding affinities to COVID 3C-like protease. Of them, 23 compounds were found to have binding affinities to the protease of −7.5 kcal/mol or higher. Our study indicates that Lens culinaris contains a number of polyphenolic compounds as well as phytosterols, which can bind to the active site of the protease, and so merits further scientific attention on trials for use as potential anti-COVID-19 drugs.
- Published
- 2020