Pregled bibliografske jedinice broj: 1137864
Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations
Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations // Chemometrics and intelligent laboratory systems, 217 (2021), 104394, 11 doi:10.1016/j.chemolab.2021.104394 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1137864 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Identification of food compounds as inhibitors of
SARS-CoV-2 main protease using molecular docking
and molecular dynamics simulations
Autori
Masand, Vijay H. ; Fulbabu Sk, Md ; Kar, Parimal ; Rastija, Vesna ; Zaki, Magdi E.A.
Izvornik
Chemometrics and intelligent laboratory systems (0169-7439) 217
(2021);
104394, 11
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
SARS-CoV-2 ; COVID-19 ; food compounds ; virtual screening ; spermidine ; Mpro ; MD simulation ; free energy
Sažetak
SARS-CoV-2 has rapidly emerged as a global pandemic with high infection rate. At present, there is no drug available for this deadly disease. Recently, Mpro (Main Protease) enzyme has been identified as essential proteins for the survival of this virus. In the present work, Lipinski’s rules and molecular docking have been performed to identify plausible inhibitors of Mpro using food compounds. For virtual screening, a database of food compounds was downloaded and then filtered using Lipinski’s rule of five. Then, molecular docking was accomplished to identify hits using Mpro protein as the target enzyme. This led to identification of a Spermidine derivative as a hit. In the next step, Spermidine derivatives were collected from PubMed and screened for their binding with Mpro protein. In addition, molecular dynamic simulations (200 ns) were executed to get additional information. Some of the compounds are found to have a strong affinity for Mpro, therefore these hits could be used to develop a therapeutic agent for SARS-CoV-2.
Izvorni jezik
Engleski
Znanstvena područja
Kemija, Farmacija, Prehrambena tehnologija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
