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Molecular docking analysis of glycogen phosphorylase with inhibitors from Cissampelos pareira Linn.

ABSTRACT: Cissampelos pareira Linn. is a climbing herb known in Indian traditional medicine as laghupatha. It belongs to the Menispermaceae family. The enzyme glycogen phosphorylase (GP) is a promising target for the treatment of type-2 diabetes (T2DM). A variety of natural product inhibitors with both pharmaceutical and nutraceutical potential have been reported in the search for powerful, selective and drug-like GP inhibitors that could lead to hypoglycemic medicines. Therefore, it is of interest to document the molecular docking analysis data of glycogen phosphorylase with compounds from Cissampelos pareira Linn. We report the optimal binding features of 4 compounds namely Trans-N-feruloyltyramine, Coclaurine, Magnoflorine, and Curine with the target protein for further consideration in the context of T2DM.

SUBMITTER: Chandrashekar K

PROVIDER: S-EPMC9070628 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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Molecular docking analysis of glycogen phosphorylase with inhibitors from <i>Cissampelos pareira</i> Linn.

Chandrashekar Kirubhanand K Rajagopal Ponnulakshmi P Jh Shazia Fathima SF Radhakrishnan Saravanan S Krishnan Muthaiah Vijaya Prakash VP Sontakke Bharat Ramrao BR Deshmukh Vishwajit Ravindra VR Periyasamy Vijayalakshmi V Muthiyan Gayatri Girish GG Tarnekar Aaditya Madhusudan AM Gugapriya T S TS Laxman Patil Ashlesh PA Tripathi Satyendra Chandra SC Jayaraman Selvaraj S

Bioinformation 20211031 10

<i>Cissampelos pareira</i> Linn. is a climbing herb known in Indian traditional medicine as laghupatha. It belongs to the Menispermaceae family. The enzyme glycogen phosphorylase (GP) is a promising target for the treatment of type-2 diabetes (T2DM). A variety of natural product inhibitors with both pharmaceutical and nutraceutical potential have been reported in the search for powerful, selective and drug-like GP inhibitors that could lead to hypoglycemic medicines. Therefore, it is of interest ...[more]

PMID: 35574507

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Project description:BackgroundViral infections have a history of abrupt and severe eruptions through the years in the form of pandemics. And yet, definitive therapies or preventive measures are not present. Herbal medicines have been a source of various antiviral compounds such as Oseltamivir, extracted using shikimic acid from star anise (Illicium verum) and Acyclovir from Carissa edulis are FDA (Food and Drug Administration) approved antiviral drugs. In this study, we dissect the anti-coronavirus infection activity of Cissampelos pareira L (Cipa) extract using an integrative approach.MethodsWe analysed the signature similarities between predicted antiviral agents and Cipa using the connectivity map ( https://clue.io/ ). Next, we tested the anti-SARS-COV-2 activity of Cipa in vitro. Molecular docking analyses of constituents of with key targets of SARS-CoV2 protein viz. spike protein, RNA‑dependent RNA‑polymerase (RdRp) and 3C‑like proteinase. was also performed. A three-way comparative analysis of Cipa transcriptome, COVID-19 BALF transcriptome and CMAP signatures of small compounds was also performed.ResultsSeveral predicted antivirals showed a high positive connectivity score with Cipa such as apcidin, emetine, homoharringtonine etc. We also observed 98% inhibition of SARS-COV-2 replication in infected Vero cell cultures with the whole extract. Some of its prominent pure constituents e.g. pareirarine, cissamine, magnoflorine exhibited 40-80% inhibition. Comparison of genes between BALF and Cipa showed an enrichment of biological processes like transcription regulation and response to lipids, to be downregulated in Cipa while being upregulated in COVID-19. CMAP also showed that Triciribine, torin-1 and VU-0365114-2 had positive connectivity with BALF 1 and 2, and negative connectivity with Cipa. Amongst all the tested compounds, Magnoflorine and Salutaridine exhibited the most potent and consistent strong in silico binding profiles with SARS-CoV2 therapeutic targets.

Dataset Information

Molecular docking analysis of glycogen phosphorylase with inhibitors from Cissampelos pareira Linn.

Publications

Molecular docking analysis of glycogen phosphorylase with inhibitors from <i>Cissampelos pareira</i> Linn.

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