Discovering Potential Therapeutic Agents for Lupus Nephritis: Insights from in Silico Research

Abstract

Lupus Nephritis (LN) is an enervative autoimmune disorder characterized by chronic kidney inflammation and damage. Traditional literature has highlighted the potential of various natural compounds, showcasing their diverse bioactive properties as therapeutic agents against LN. In this in-silico research study, we explored the interaction analysis between 65 phytocompounds from the plants of Ginkgo Biloba, Boswellia serrata, Astragalus membranaceous, Withania somnifera, Glycyrrhiza glabra, and Scoparia dulcis against 10 crucial target proteins (Tumor necrosis factor, Interleukin-6, Matrix metall1oproteinases, Angiotensin-converting enzyme, Nuclear factor kappa B 105, Tissue inhibitor matrix metalloproteinases, Complement component 3 and Complement decay-accelerating factor) associated with LN. The methodology incorporated comprehensive computational approaches, encompassing data mining, molecular property calculation, molecular docking, molecular dynamic simulation, and MMPBSA analysis. The study results indicate that 6-Prenylnaringenin promising candidate exhibiting stable interactions towards multiple targets, NF-kappa105 (-7.3 kcal/mol) and Tumor necrosis factor (-6.6 kcal/mol). These findings suggest their potential as lead molecules for further in-vitro investigation.

Received: 14 August 2024 | Revised: 18 November 2024 | Accepted: 25 February 2025

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

Data sharing is not applicable to this article as no new data were created or analyzed in this study.

Author Contribution Statement

Shahanas Naisam: Conceptualization, Methodology, Writing – original draft, Visualization. Aswin Mohan: Validation, Formal analysis, Investigation, Writing – original draft. Gayathri S. S.: Formal analysis, Writing – original draft, Writing – review & editing. Sagarkrishna G.: Investigation, Data curation, Writing – original draft. Nidhin Sreekumar: Resources, Supervision, Project administration.