A QSAR Analysis of Coumarin Derivatives as TNF-&amp;#945; Inhibitor - A Rational Approach to Anticancer Drug Design

Noolvi, Malleshappa N.; Patel, Harun; Kaur, Tarandeep

doi:10.2174/157018011797200768

Cited by 3 publications

(1 citation statement)

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“…Ligands preparation. Twenty six reported biologically active inhibitors (IC 50 in the range of 0.001-100 µm) against TNF-α were retrieved from the literature ( Supplementary Table S1) [15][16][17][18][19][20][21][22][23][24][25] . All the ligands were sketched in MOE 26 using builder module.…”

Section: Methodsmentioning

confidence: 99%

Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Zia

Ashraf

Jabeen

et al. 2020

Sci Rep

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Tumor Necrosis Factor Alpha (TNF-α) is a pleiotropic pro-inflammatory cytokine. It act as central biological regulator in critical immune functions, but its dysregulation has been linked with a number of diseases. Inhibition of TNF-α has considerable therapeutic potential for diseases such as cancer, diabetes, and especially autoimmune diseases. Despite the fact that many small molecule inhibitors have been identified against TNF-α, no orally active drug has been reported yet which demand an urgent need of a small molecule drug against TNF-α. This study focuses on the development of ligand-based selective pharmacophore model to perform virtual screening of plant origin natural product database for the identification of potential inhibitors against TNF-α. The resultant hits, identified as actives were evaluated by molecular docking studies to get insight into their potential binding interaction with the target protein. Based on pharmacophore matching, interacting residues, docking score, more affinity towards TNF-α with diverse scaffolds five compounds were selected for in vitro activity study. Experimental validation led to the identification of three chemically diverse potential compounds with the IC50 32.5 ± 4.5 µM, 6.5 ± 0.8 µM and 27.4 ± 1.7 µM, respectively.

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Section: Methodsmentioning

confidence: 99%

Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Zia

Ashraf

Jabeen

et al. 2020

Sci Rep

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Overview on the recently developed coumarinyl heterocycles as useful therapeutic agents

Jayashree

Nigam

Pai

et al. 2014

Arabian Journal of Chemistry

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Therapeutic Journey and Recent Advances in the Synthesis of Coumarin Derivatives

Sinha¹,

Singh

Ved³

et al. 2022

MRMC

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Background: Coumarin is an oxygen-containing compound in medicinal chemistry. Coumarin plays an important role in both natural systems like plants and also in synthetic medicinal applications as drug molecules. Many structurally different coumarin compounds were found to show a big range of similarity with the vital molecular targets for their pharmacological action and small modifications in their structures resulted insignificant changes in their biological activities. Objective: This review gives detailed information about the studies of the recent advances in various pharmacological aspects of coumarins. Method: Various oxygen-containing heterocyclic compounds represented remarkable biological significances. The fused aromatic oxygen-heterocyclic nucleus is able to change its electron density; thus changing the chemical, physical and biological properties respectively due to its multiple binding modes with the receptors, which play crucial role in pharmacological screening of drugs. A number of heterocyclic compounds have been synthesized which have their nucleus derived from various plants and animals. In coumarins, benzene ring is fused with pyrone nucleus which provides stability to the nucleus. Coumarins have shown a wide range of pharmacological activities such as anti-tumour, anti-coagulant, anti-inflammatory, anti-oxidant, antiviral, anti-malarial, anti-HIV and antimicrobial activity etc. Results: Reactive oxygen species like superoxide anion, hydroxyl radical and hydrogen peroxide are a type of unstable molecule that contains oxygen, which reacts with other molecules in the cell during the metabolism process but it may produce cytotoxicity when reactive oxygen species increase in number, by the damage of biological macromolecules. Hydroxyl radical (˙OH), is a strong oxidizing agent and it is responsible for the cytotoxicity by oxygen in different plants, animals and other microbes. coumarin is the oldest and effective compound having antimicrobial activity, anti-inflammatory, antioxidant, antidepressant activity, analgesic, anticonvulsant activity, etc. Naturally existing coumarin compounds act against SARS-CoV-2 by preventing viral replication through the targeting on active site against the Mpro target protein. Conclusion: This review highlights the different biological activities of coumarin derivatives. In this review we provide an updated summary of the researches which are related to recent advances in biological activities of coumarins analogue and their most recent activities against COVID -19. Natural compounds act as a rich resource for novel drug development against various SARS-CoV-2 viral strains including viruses like herpes simplex virus, influenza virus, human immunodeficiency virus, hepatitis B and C viruses, middle east respiratory syndrome and severe acute respiratory syndrome.

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A QSAR Analysis of Coumarin Derivatives as TNF-α Inhibitor - A Rational Approach to Anticancer Drug Design

Cited by 3 publications

References 0 publications

Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Overview on the recently developed coumarinyl heterocycles as useful therapeutic agents

Therapeutic Journey and Recent Advances in the Synthesis of Coumarin Derivatives

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