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VOL. 9, ISSUE 2 (2025)
Molecular docking-based investigation of Abrine and Cirsimaritin for their antifungal potential
Authors
Sevvanthi D, Nivedha.V, Tamilarasi. G, Chantra I, Priyanka M, Nagarajan K
Abstract

The present study employs a molecular docking approach to evaluate the interaction between selected bioactive compounds and the fungal target enzyme Cytochrome P450 14α-demethylase (CYP51A1), a key protein involved in ergosterol biosynthesis and fungal cell membrane formation. Molecular docking, an in silico computational technique, was utilized to predict the binding affinity and molecular interactions between the ligands and the target protein. The 3D structures of Abrine and Cirsimaritin were retrieved from

PubChem, while the receptor (CYP51A1) was obtained from the Protein Data Bank and prepared using PyMOL (version 2.3.4) by removing water molecules and heteroatoms followed by hydrogen addition. Docking simulations were performed using PyRx with the conjugate gradient algorithm for ligand optimization. The docking results revealed that Abrine exhibited a binding affinity of –7.2 kcal/mol, whereas Cirsimaritin demonstrated a stronger binding affinity of –8.5 kcal/mol with the active site residues of CYP51A1. These values indicate moderate-to-strong interaction potential, suggesting that both compounds possess promising antifungal properties through inhibition of the target enzyme. The findings support the potential of natural compounds from plant sources as lead molecules for antifungal drug development through in silico screening and molecular docking methodologies.
Pages:70-73
How to cite this article:
Sevvanthi D, Nivedha.V, Tamilarasi. G, Chantra I, Priyanka M, Nagarajan K "Molecular docking-based investigation of Abrine and Cirsimaritin for their antifungal potential". International Journal of Chemical Science, Vol 9, Issue 2, 2025, Pages 70-73
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