Keywords
binding affinity
melanocortin-4 receptor
MMGBSA
How to Cite
Abstract
Hypoactive sexual desire disorder (HSDD) affects over 13% of individuals globally, significantly impacting emotional well-being and relationships. Current pharmacological treatments for HSDD often have side effects. This study explored 14 peptide-based compounds as potential treatments for HSDD using in silico methods. Molecular docking results identified four compounds with promising potential as alternatives to existing medications. Molecular dynamics (MD) simulations compared the leading compound’s binding affinity to the reference drug’s affinity with the melanocortin-4 receptor (MC4R), showing a greater binding affinity (∆GGBSA = –76.23 kJ/mol) for the leading compound. Compound 8 also exhibited pharmacokinetic properties like the reference drugs. Density functional theory (DFT) analysis revealed that compound 8 had higher reactivity than the reference drug, indicated by a lower HOMO-LUMO value. These findings highlight the potential of compound 8 as a therapeutic agent for HSDD and its promise in developing a new class of peptide-based treatments.
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