Comprehensive Computational Investigation of 𝑹𝒚𝒏𝒄𝒉𝒐𝒕𝒆𝒄𝒉𝒖𝒎 𝒆𝒍𝒍𝒊𝒑𝒕𝒊𝒄𝒖𝒎 for Neuro-Pharmacological Activity: Molecular Docking, Molecular Dynamics and Pre-ADMET Analysis

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Kanta Sahoo Nalini; Gollamudi Ramya; Reddy Boyapally Maheshwari; Pathakala Naveen; Rath Deepankar; Prasad Panigrahy Uttam; Vodeti Rajeshwar; Patnaik Santosh; Ganesan Vellaichamy; Arulprakasam K. C

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Journal: ADVANCED JOURNAL OF CHEMISTRY, SECTION A Year:2025 | Volume:8 | Issue:12 Page(s): 2059-2075

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Title

Comprehensive Computational Investigation of 𝑹𝒚𝒏𝒄𝒉𝒐𝒕𝒆𝒄𝒉𝒖𝒎 𝒆𝒍𝒍𝒊𝒑𝒕𝒊𝒄𝒖𝒎 for Neuro-Pharmacological Activity: Molecular Docking, Molecular Dynamics and Pre-ADMET Analysis

Author(s)

Keywords

GABA

Neuropharmacology

Docking

Dynamics

ADMET

phytoconstituents

Abstract

Rynchotechum ellipticum has shown promising neuropharmacological potential, particularly owing to its antioxidant and neuroprotective properties. Preliminary studies have suggested that its bioactive compounds may modulate neurotransmitter systems and help mitigate neurodegenerative processes, making it a candidate for further neurological research. To pinpoint the phytocompounds responsible for the neuropharmacological activity, a detailed docking study was performed on the phytocompounds of R. ellipticum using GABA protein as the molecular target. Among the studied compounds, stigmasterol exhibited the highest docking score (6.727 kcal/mol), suggesting a strong binding affinity for the GABA receptor. Notably, the terminal phenolic group of stigmasterol formed a hydrogen bond with Asp192. This interaction is significant, as hydrogen bonds often contribute to the specificity and strength of ligand-receptor interactions. In addition to hydrogen bonding with Asp192, stigmasterol also engages in van der Waals interactions with various residues surrounding its binding site. These residues include Arg194, Ser195, Trp196, Asn60, Tyr58, Val203, Gln204, Ser205, Ser206, Thr207, Tyr210, Val212, Ala161, Tyr160, Ser159, Gly158, Lys156, and Pro140. The presence of multiple van der Waals interactions suggests a stable binding conformation, which may enhance the pharmacological effects of stigmasterol. Complex network of hydrogen bonds, hydrophobic interactions, ionic interactions, and water-mediated bonds works synergistically to stabilize stigmasterol within the GABA receptor, ensuring a promising binding that is essential for the receptor’s sedative effect. From present analysis, we conclude that stigmasterol may be responsible for the pharmacological activity of R. ellipticum. We aimed to report the isolation and in vitro enzyme assays of stigmasterol using selected enzymes.

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