Investigation of Potential ofOxalis corniculata Through Inhibition of Matrix Metalloproteinases for the Treatment of Skin Photoageing: An in silico Approach

ABSTRACT

Background: O. carniculata contains bioactive substances called C-glycosyl-flavones that have antioxidant and anti-inflammatory properties. The inhibitory effect of C-glycosyl-flavones of O. carniculata on MMPs was established by in silico molecular modeling approach, that are linked to the collagen degradation pathway. Materials and Methods: Structural flexibility, binding-conformation, binding-free energy, and protein-ligand-interaction profile of Matrix Metalloproteinases (MMPs): MMP1 (966C), MMP3 (1G4K), and MMP9 (1GKC) were established using molecular docking, induced fit docking and pharmacophore mapping to understand the structural basis of three C-glycosyl-flavones, viz Isoorientin (6-C-glucosyl-lutein), Isovitexin (6-C-glucosyl-apigenin) and Swertisin (7-methylether-isovitexin), for their potential as MMP inhibitor. Additionally, the e-pharmacophore model for MMP inhibitors has been developed in a way that efficiently mapped all of the crucial pharmacophoric attributes associated with the MMP inhibitory activity. Results and Discussion: Isoorientin and Isovitexin showed the greatest binding affinity to the MMPs among the three C-glycosyl-flavones. The e-pharmacophores had three (for 966C) and, six (for 1G4K and 1GKC) featured models and all showed good fitness score (ranging from 1.42 to 1.49) These results demonstrate that the Isoorientin has the greatest potential for use as an anti-skin-aging agent with the MMP inhibitory activity.

KEYWORDS

• MMP
• Molecular docking
• Phytochemicals
• Induced fit docking
• Pharmacophore

Showing references and in-text citations exactly as published.

• DOI10.5530/ijper.20266452Copy

RELATED ARTICLES

Matched on section and article type within this issue of IJPER.

• Article · VOLUME 60, ISSUE 3Development and Optimization of Memantine-PEGylated PLGA Liposomal Formulation for Nose-to-Brain Delivery in Alzheimer's Disease: A Quality-by-Design (QbD) ApproachAbhish Jadhav, Mrudula Bele · pp. 999–1012Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 3In vitro Characterisation of an Injectable Composite Graft Material Synthesised from Collagen Extracted from Fish Scales and Eggshell-Derived HydroxyapatiteSruthy Prathap, Rajesh Kashyap Shankar, Nebu George Thomas, Jayachandran Venkatesan, Binsi Puthanpurakkal Kizhakkethil, Suprith Surya, Prathap Mulackal Sreekantantan · pp. 1013–1020Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 3QbD Approach for Developing Fast-Dissolving Films of Ondansetron Hydrochloride using HPMC E5 and PrimojelKunderu Ravi Shankar, Raghavendra Kumar Gunda, Rayavarapu Sanjay Babu, Pothuri Srinivasa Eswar, Sathvika Avvari, Kollipara Naga Venkata Chenchu Lakshmi, Shaik Aminabee · pp. 1021–1025Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 3Bile Acid-Based Lipid Nanoparticles to Ameliorate Oral Bioavailability of Gliclazide: A Response Surface Methodology ApproachMuggu Sankara Bhavani, Ravindran Saravanan · pp. 1026–1036Original ArticleSame type: Article