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Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 - An Insilico model.

ABSTRACT: The COVID-19 pandemic has been a global health crisis for over three years now, with the virus causing widespread illness and death. The urgent need for safe and effective therapeutic drugs has prompted the exploration of alternative medicine systems such as Ayurveda and Siddha. This study focuses on the potential therapeutic properties of the Ayurvedic plant, Mimusops elengi. In silico techniques were employed to analyze the bioactivity of the plant, including target prediction, gene ontology analysis, OMIM analysis, and molecular docking analysis. The results revealed 36 phytocompounds that interacted with 1431 receptors in the human body, and two compounds - hederagenin and quercetin - showed exceptionally high binding affinities toward their corresponding receptors, IL6 and MMP9. These results provide important insight into the potential therapeutic activity of M. elengi and its compounds in combating COVID-19. However, further research and clinical trials are necessary to validate these findings and develop safe and effective drugs. The study highlights the importance of combining traditional medicine with modern scientific methods to find effective treatments for global health challenges.

SUBMITTER: Sai Ramesh A

PROVIDER: S-EPMC10289265 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 - An Insilico model.

Sai Ramesh A A Adarshan S S Lohedan Hamad H Naveen Kumar T T Thasleema Nasrin M R MR Aarthi Shree G G Dinakarkumar Yuvaraj Y Rajabathar Jothi Ramalingam JR Karnan Muthusamy M

International journal of biological macromolecules 20230623

The COVID-19 pandemic has been a global health crisis for over three years now, with the virus causing widespread illness and death. The urgent need for safe and effective therapeutic drugs has prompted the exploration of alternative medicine systems such as Ayurveda and Siddha. This study focuses on the potential therapeutic properties of the Ayurvedic plant, Mimusops elengi. In silico techniques were employed to analyze the bioactivity of the plant, including target prediction, gene ontology a ...[more]

PMID: 37356683

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Project description:COVID-19 appeared as a highly contagious disease after its outbreak in December 2019 by the virus, named SARS-CoV-2. The threat, which originated in Wuhan, China, swiftly became an international emergency. Among different genomic products, spike protein of virus plays a crucial role in the initiation of the infection by binding to the human lung cells, therefore, SARS-CoV-2's spike protein is a promising therapeutic target. Using a combination of a structure-based virtual screening and biochemical assay, this study seeks possible therapeutic candidates that specifically target the viral spike protein. A database of ~ 850 naturally derived compounds was screened against SARS-CoV-2 spike protein to find natural inhibitors. Using virtual screening and inhibitory experiments, we identified acetyl 11-keto-boswellic acid (AKBA) as a promising molecule for spike protein, which encouraged us to scan the rest of AKBA derivatives in our in-house database via 2D-similarity searching. Later 19 compounds with > 85% similarity with AKBA were selected and docked with receptor binding domain (RBD) of spike protein. Those hits declared significant interactions at the RBD interface, best possess and excellent drug-likeness and pharmacokinetics properties with high gastrointestinal absorption (GIA) without toxicity and allergenicity. Our in-silico observations were eventually validated by in vitro bioassay, interestingly, 10 compounds (A3, A4, C3, C6A, C6B, C6C, C6E, C6H, C6I, and C6J) displayed significant inhibitory ability with good percent inhibition (range: > 72-90). The compounds C3 (90.00%), C6E (91.00%), C6C (87.20%), and C6D (86.23%) demonstrated excellent anti-SARS CoV-2 spike protein activities. The docking interaction of high percent inhibition of inhibitor compounds C3 and C6E was confirmed by MD Simulation. In the molecular dynamics simulation, we observed the stable dynamics of spike protein inhibitor complexes and the influence of inhibitor binding on the protein's conformational arrangements. The binding free energy ΔGTOTAL of C3 (-38.0 ± 0.08 kcal/mol) and C6E (-41.98 ± 0.08 kcal/mol) respectively indicate a strong binding affinity to Spike protein active pocket. These findings demonstrate that these molecules particularly inhibit the function of spike protein and, therefore have the potential to be evaluated as drug candidates against SARS-CoV-2.

Dataset Information

Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 - An Insilico model.

Publications

Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 - An Insilico model.

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