biostudies-literaturePalanichamy CDepartment of Biotechnology, Govt. of IndiaNational Science Centre3799https://www.ebi.ac.uk/biostudies/studies/S-EPMC9229059biostudies-literatureUnknown27(12)Plants and their derived molecules have been traditionally used to manage numerous pathological complications, including male erectile dysfunction (ED). <i>Mimosa pudica</i> Linn. commonly referred to as the touch-me-not plant, and its extract are important sources of new lead molecules in drug discovery research. The main goal of this study was to predict highly effective molecules from <i>M. pudica</i> Linn. for reaching and maintaining penile erection before and during sexual intercourse through in silico molecular docking and dynamics simulation tools. A total of 28 bioactive molecules were identified from this target plant through public repositories, and their chemical structures were drawn using Chemsketch software. Graph theoretical network principles were applied to identify the iMolecules (Basel, Switzerland)Aphrodisiac Performance of Bioactive Compounds from <i>Mimosa pudica</i> Linn.: In Silico Molecular Docking and Dynamics Simulation Approach.PMC9229059BT/PR36633/TRM/120/277/20202019/35/B/NZ8/04523Chandrasekaran JShanmugampillai Jeyarajaguru KArunachalam SPanneerselvam TPavadai PSundar KMaszczyk PBabkiewicz EKannan SPalanichamy CKunjiappan SRam Kumar Pandian SNayak Ammunje DfalseAphrodisiac Performance of Bioactive Compounds from <i>Mimosa pudica</i> Linn.: In Silico Molecular Docking and Dynamics Simulation Approach.Plants and their derived molecules have been traditionally used to manage numerous pathological complications, including male erectile dysfunction (ED). <i>Mimosa pudica</i> Linn. commonly referred to as the touch-me-not plant, and its extract are important sources of new lead molecules in drug discovery research. The main goal of this study was to predict highly effective molecules from <i>M. pudica</i> Linn. for reaching and maintaining penile erection before and during sexual intercourse through in silico molecular docking and dynamics simulation tools. A total of 28 bioactive molecules were identified from this target plant through public repositories, and their chemical structures were drawn using Chemsketch software. Graph theoretical network principles were applied to identify the i2022-01-01T00:00:00Z2022 Jun2026-05-06T03:10:32.784Z2025-04-05T21:27:37.504ZS-EPMC92290593574492310.3390/molecules27123799