Inflammopharmacological perspectives on plant-derived compounds: ınteraction with monkeypox virus receptors.

IF 5.3 2区医学 Q2 IMMUNOLOGY

Inflammopharmacology Pub Date : 2025-09-27 DOI:10.1007/s10787-025-01960-2

Faik Gökalp

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引用次数: 0

Abstract

This study investigates the interaction potential of selected natural compounds derived from medicinal plants with monkeypox virus (MPXV) receptors using molecular docking approaches, with particular emphasis on their possible immunomodulatory and anti-inflammatory relevance. Binding affinities of phytochemicals were compared to the reference compound Cidofovir. Notably, Cucurbitacin I and Cucurbitacin E demonstrated the strongest affinities, surpassing Cidofovir. Among the tested molecules, Cucurbitacin I showed the most favourable interaction profile, followed by Cucurbitacin E, Piperine, Thymol, Carvacrol, and Capsaicin. Detailed molecular interaction analyses revealed key binding residues (ALA2, ALA4, TRP24, ASP32, LEU101, THR133, ASN) within the receptor site. These phytochemicals are well known for their immunomodulatory and anti-inflammatory properties; therefore, their strong interactions with MPXV receptors may highlight a dual therapeutic potential-both in modulating host inflammatory responses and in providing a molecular basis for further exploration of phytochemical-based strategies in inflammation-associated viral pathologies.

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植物源化合物的炎症药理学观点：ınteraction与猴痘病毒受体。

本研究利用分子对接方法研究了药用植物中提取的天然化合物与猴痘病毒（MPXV）受体的相互作用潜力，特别强调了它们可能的免疫调节和抗炎作用。比较了植物化学物质与对照化合物西多福韦的结合亲和力。值得注意的是，葫芦素I和葫芦素E表现出最强的亲和力，超过西多福韦。在被测分子中，葫芦素I表现出最有利的相互作用特征，其次是葫芦素E、胡椒碱、百里香酚、香芹酚和辣椒素。详细的分子相互作用分析揭示了受体位点内的关键结合残基（ALA2, ALA4, TRP24, ASP32, LEU101, THR133， ASN）。这些植物化学物质以其免疫调节和抗炎特性而闻名；因此，它们与MPXV受体的强相互作用可能突出了双重治疗潜力——既可以调节宿主的炎症反应，又可以为进一步探索炎症相关病毒病理中基于植物化学的策略提供分子基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inflammopharmacology IMMUNOLOGYTOXICOLOGY-TOXICOLOGY

CiteScore

8.00

自引率

3.40%

发文量

200

期刊介绍： Inflammopharmacology is the official publication of the Gastrointestinal Section of the International Union of Basic and Clinical Pharmacology (IUPHAR) and the Hungarian Experimental and Clinical Pharmacology Society (HECPS). Inflammopharmacology publishes papers on all aspects of inflammation and its pharmacological control emphasizing comparisons of (a) different inflammatory states, and (b) the actions, therapeutic efficacy and safety of drugs employed in the treatment of inflammatory conditions. The comparative aspects of the types of inflammatory conditions include gastrointestinal disease (e.g. ulcerative colitis, Crohn''s disease), parasitic diseases, toxicological manifestations of the effects of drugs and environmental agents, arthritic conditions, and inflammatory effects of injury or aging on skeletal muscle. The journal has seven main interest areas: -Drug-Disease Interactions - Conditional Pharmacology - i.e. where the condition (disease or stress state) influences the therapeutic response and side (adverse) effects from anti-inflammatory drugs. Mechanisms of drug-disease and drug disease interactions and the role of different stress states -Rheumatology - particular emphasis on methods of measurement of clinical response effects of new agents, adverse effects from anti-rheumatic drugs -Gastroenterology - with particular emphasis on animal and human models, mechanisms of mucosal inflammation and ulceration and effects of novel and established anti-ulcer, anti-inflammatory agents, or antiparasitic agents -Neuro-Inflammation and Pain - model systems, pharmacology of new analgesic agents and mechanisms of neuro-inflammation and pain -Novel drugs, natural products and nutraceuticals - and their effects on inflammatory processes, especially where there are indications of novel modes action compared with conventional drugs e.g. NSAIDs -Muscle-immune interactions during inflammation [...]