ArticleMedicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents
Identification of novel natural compound inhibitors for human complement component 5a receptor by homology modeling and virtual screening.
Article in Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 23 citations in OpenAlex.
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- Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer-Fragment Based Drug Design Strategy.Molecules (Basel, Switzerland) · 2022Article
- Discovery of a Potent Candidate for RET-Specific Non-Small-Cell Lung Cancer-A Combined In Silico and In Vitro Strategy.Pharmaceutics · 2021Article
- Photoinduced reconfiguration to control the protein-binding affinity of azobenzene-cyclized peptides.Journal of materials chemistry. B · 2020Article
- Natural products chemistry: The emerging trends and prospective goals.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2018Article
- Integrated Experimental and Computational Discovery of Repurposed and Novel Inhibitors TargetingJournal of pharmacy & bioallied sciencesArticle
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2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
abstractNeuropathic pain and inflammatory pain are two common types of pathological pain in human health problems. To date, normal painkillers are only partially effective in treating such pain, leading to a tremendous demand to develop new chemical entities to combat pain and inflammation. A promising pharmacological treatment is to control signal transduction via the inflammatory mediator-coupled receptor protein C5aR by finding antagonists to inhibit C5aR activation. Here, we report the first computational study on the identification of non-peptide natural compound inhibitors for C5aR by homology modeling and virtual screening. Our study revealed a novel natural compound inhibitor Acteoside with better docking scores than all four existing non-peptidic natural compounds. The MM-GBSA binding free energy calculations confirmed that Acteoside has a decrease of ~39 kcal/mol in the free energy of binding compared to the strongest binding reference compound. Main contributions to the higher affinity of Acteoside to C5aR are the exceptionally strong lipophilic interaction, enhanced electrostatics and hydrogen bond interactions. Detailed analysis on the physiochemical properties of Acteoside suggests further directions in lead optimization. Taken together, our study proposes that Acteoside is a potential lead molecule targeting the C5aR allosteric site and provides helpful information for further experimental studies. GRAPHICAL ABSTRACT:
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