ETHNOPHARMACOLOGICAL VALIDATION AND COMPUTATIONAL SCREENING OF MADHYA PRADESH MEDICINAL PLANTS AS MULTI-TARGET HIV-1 INHIBITORS WITH PREDICTED BLOOD-BRAIN BARRIER PERMEABILITY FOR NEURO-HIV THERAPY
ETHNOPHARMACOLOGICAL VALIDATION AND COMPUTATIONAL SCREENING OF MADHYA PRADESH MEDICINAL PLANTS AS MULTI-TARGET HIV-1 INHIBITORS WITH PREDICTED BLOOD-BRAIN BARRIER PERMEABILITY FOR NEURO-HIV THERAPY
Authors:
Afsana Khatoon 1* and Rimpa Manna 2*
1Department of Microbiology, RKDF University, Gandhi Nagar, Bhopal, Madhya Pradesh, India 2Faculty of Science, RKDF University, Gandhi Nagar, Bhopal, Madhya Pradesh, India
ABSTRACT
Background: Human Immunodeficiency Virus (HIV) affects 39.9 million people globally, with HIV-associated neurocognitive disorders (HAND) affecting 50-60% of patients due to viral persistence in central nervous system (CNS) reservoirs protected by the blood-brain barrier (BBB). Statistical validation employed Cohen's d effect sizes, 95% confidence intervals, and power analysis. Hydrogen bonding with catalytic residues (Asp110, Lys103 for RT; Asp25, Asp29 for PR). The integration of rigorous statistical validation (effect sizes >1.8, power >0.95) with computational pharmacology provides a reproducible framework for bioprospecting traditional medicines.
Keywords: HIV-1; Neuro-HIV; Molecular Docking; Blood-Brain Barrier; Ethnopharmacology; Phytochemicals; Curcuma longa; Computational Pharmacology; Madhya Pradesh; Molecular Dynamics