Syzygium aromaticum as a possible source of SARS-CoV-2 main protease inhibitors: evidence from a computational investigation

SARS-CoV-2, a new and fast circulating coronavirus strain, infected over 214 countries and territories worldwide and caused global health emergencies. The absence of appropriate medicines and vaccinations has further complicated the condition. SARS-CoV-2 main protease (Mpro) is crucial for its propagation, and it is considered a striking target. This study used several computational approaches to determine the probable antagonist of SARS-CoV-2 Mpro from bioactive phytochemicals of Syzygium aromaticum. A total of 20 compounds were screened through in silico approach. The molecular dynamics simulation studies were then carried out for further insights. We found crategolic acid, oleanolic acid, and kaempferol have considerable binding affinity and important molecular contacts with catalytic pocket residues, His41-Cys145. The pharmacological properties through ADMET analysis also showed that these compounds could be used as safe drug candidates. The molecular dynamics simulation study further confirmed these compound's stability with Mpro. However, further detailed in-vitro and in-vivo analyses are compulsory to evaluate the real potentiality of identified compounds.

Identification of potential sars-cov-2 main protease inhibitors from ficus carica latex: An in-silico approach

SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is the aetiological agent behind the current pandemic of coronavirus disease 2019 (COVID-19). SARS-CoV-2 main protease plays a dynamic role in mediating viral replication and transcription, which is one of the most probable drug targets against SARS-CoV-2. Ficus carica latex encompasses notable bioactive molecules with various biological properties, including antiviral activities. In this study, latex compounds of Ficus carica were screened to find out active phytochemicals against SARS-CoV-2 main protease through molecular docking, molecular dynamics simulation, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiling. A total of 21 compounds were screened, and the compounds, lupeol, α-amyrin, and luteolin, showed the highest binding affinity and intense interaction with the vital catalytic residue His 41 and Cys 145. The molecular dynamics simulation revealed that the amyrin is the most stable compound with higher binding free energy, suggesting that this compound can compete with the native ligands of the main protease. The ADMET analysis indicated that these phytochemicals have considerable physicochemical, pharmacokinetics, and drug-likeness properties and do not possess any considerable detrimental effects and can be considered as potential drug candidates against SARS-CoV-2. However, further in-vitro, in-vivo, and clinical trials are required to observe the exact efficiency of these compounds. © 2020, Bangladesh Society for Microbiology, Immunology and Advanced Biotechnology. All rights reserved.