In Silico Studies on the Impact of Inositol, a Bioactive Compound of Rice Water on MMPs in Skin Aging

Background: Skin aging is characterized by increased extracellular matrix (ECM) degradation, by matrix metalloproteinases (MMPs). MMP-2 and MMP-9 degrade denatured collagen fragments. MMP-1 initiates fibrillar collagen separation. This results in decreased skin elasticity, noticeable indications of aging, and decreased tensile strength. The intended alteration of these enzymes is a workable strategy for controlling skin structure. The study focuses on inositol, which has been evaluated using computational methods as a regulator of MMP-1, MMP-2, and MMP-9 to reduce collagen deterioration associated with aging skin. Methods: AutoDock 4.2 was used for molecular docking in order to analyze the binding affinities and interaction patterns of inositol with MMPs. Molecular dynamics simulations (GROMACS) were used to evaluate docked complexes in order to ascertain structural stability, residue flexibility, and dynamic behaviour under physiologically plausible settings. Chem3D and UCSF Chimera were used to produce and visualize protein-ligands. SwissADME and ADMETsar 2.0 were utilised to assume the pharmacokinetic, physiochemical, drug-likeliness and toxicity profiles of inositol. KEGG pathway analysis was completed to determine the signalling and metabolic pathways aligned with inositol and to offer biological content for its potential role in skin ageing and MMP regulation. Results: Inositol indicated the strongest binding affinity towards MMP-1, that is, -6.25 kcal/mol, while interaction with MMP-2 was -3.07 kcal/mol and MMP-9 was -3.13 kcal/mol. Molecular dynamics simulations indicated stable binding for the MMP-1 complex with minimal residue alterations, while MMP-2 and MMP-9 complexes represented structural variability. Visualisation showed inositol adjusted properly within the catalytic cleft of MMP-1 with the help of van der Waals and hydrogen bond interactions. However, the interaction with others was lacking depth. According to the ADMET evaluation, inositol was highly soluble, non-toxic, did not pass via the blood-brain barrier, and showed no significant interactions with the CYP450 enzyme. The phosphatidylinositol signalling system (map04070) was identified by KEGG pathway analysis as a primary pathway connected with inositol and linked to extracellular matrix-based cellular methods, PI3K/Akt, PLC, and calcium signalling. Conclusion: The selective and stable interaction of inositol with MMP-1 indicates its possibility to stop pathological collagen deterioration and save ECM remodelling interrupted by MMP-2 and MMP-9. Its biological compatibility is aided by the ADMET profile. According to the KEGG pathway assessment, inositol may result in skin protection via phosphatidylinositol-mediated signalling and related pathways related to extracellular matrix stability, collagen modulation, and cellular survival. These findings offer a molecular basis for the antiaging impacts of inositol, helping in the use of rice water and its progress as a natural, safe MMP-modulating therapeutic for skin health.