Antiplasmodial mechanism of Lawsonia inermis: An in silico based investigation
作者机构：Department of ZoologyUniversity of IbadanIbadan 200005Nigeria.
出 版 物：《Infectious Diseases Research》 (传染病研究（英文）)
年 卷 期：2024年第5卷第1期
页 面：8-26页
学科分类：1002[医学-临床医学] 100201[医学-内科学(含：心血管病、血液病、呼吸系病、消化系病、内分泌与代谢病、肾病、风湿病、传染病)] 10[医学]
主 题：Lawsonia inermis computational studies plasmodium falciparum network pharmacology molecular dynamic
摘 要：Background:Lawsonia inermis has been widely reported to be used as an herbal treatment for ***,despite several experimental studies about its antimalarial activities,the approach through which the herbal plant suppresses plasmodium infection is yet to be ***,this study uses computational approaches to understand the biological targets and pathways involved in the antiplasmodial activities of Lawsonia inermis ***:The Gas Chromatography-Mass Spectrometry technique identified the phytocompounds present in the herbal ***,OMIM,and NCBI databases were explored to collate target proteins for further network pharmacology *** phytocompounds were subjected to Absorption,Distribution,Metabolism,Excretion and Toxicity(ADMET)and druglikeness *** STRING algorithm and Cytoscape were employed to develop and analyze the relationships among target proteins and compounds/targets/pathways network of the putative targets of the *** computational analysis was carried out to identify potential drug ***:Based on the Network Pharmacology studies,phytocompounds in Lawsonia inermis exhibit antiplasmodial activity by interacting with therapeutic genes that play essential roles in metabolism and signaling *** among the genes are MMP9,MAPK1,HMOX1 and ***,the most influenced pathways include the metabolic pathway,PI3K-Akt signaling pathway,and HIF-1 signaling *** analysis,molecular docking analysis,and molecular dynamics simulation revealed that 3-phenyl-2-Isoxazoline and 2-Dimethylamino-3’-methoxyacetophenone are recommendable drug leads for Malaria treatment as they form stable and favorable complexes with Matrix metalloproteinase-9(MMP9)***:The 3-phenyl-2-Isoxazoline and 2-Dimethylamino-3’-methoxyacetophenone phytocompounds from Lawsonia inermis herbal plant are predicted as antimalarial drug candidates and recommended for further wet-lab studies.
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