Molecular Docking Study of Boheco Desire (An Ayurvedic Proprietary Medicine)

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dc.contributor.authorKumar, Pankajen_US
dc.contributor.authorPatel, Neeraj Kumaren_US
dc.contributor.authorJain, Harshaden_US
dc.contributor.authorJamas, Jahan Pestonen_US
dc.date.accessioned2025-05-09T07:22:50Z
dc.date.available2025-05-09T07:22:50Z
dc.date.issued2024-10
dc.description.abstractBOHECO DESIRE is an Ayurvedic proprietary medicine formulated in capsule form, recommended for enhancing sexual health, libido, stamina, and energy. Objectives: This study aims to explore the molecular binding interactions of the major phytocompounds present in BOHECO DESIRE with a target protein and also to understand binding affinity and bioavailability, using advanced computational tools. Methodology: Molecular docking studies were performed using ChemDraw 20.1.1. Glide extra precision (XP) scoring tools were employed to calculate the docking scores. The binding energy of the receptor-phytoconstituent complexes was calculated using the Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) method. Additionally, the QikProp module from Schrödinger was used to predict the ADME (Absorption, Distribution, Metabolism, Excretion) and physicochemical properties of the phytoconstituents. Results: Docking scores for L-DOPA, Cannabidiol, and Delta-9 Tetrahydrocannabinol suggest strong binding affinity with the target protein 1XOJ, with scores ranging from -9.4 to -4.1 kcal/mol. The van der Waals energy (Glide evdw) between -42.5 and -24.11 kcal/mol indicates favorable ligand-protein interactions. Glide energy, which includes van der Waals, electrostatic, and solvation energies, ranged from -45.07 to -26.53 kcal/mol, reinforcing the potential for stable complexes. Binding free energy values (-76.6 to -35.73 kcal/mol) suggest energetically favorable interactions. ADME predictions showed high oral absorption for Withanolide A, Delta-9 THC, and Cannabidiol, with the highest Caco-2 permeability for Delta-9 THC. Conclusion: The phytoconstituents demonstrated a strong binding affinity with 1XOJ with favorable ADME profiles. This indicates that BOHECO DESIRE's phytocompounds may have beneficial effects in sexual health.en_US
dc.identifier.affiliationsDepartment of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Nitte (Deemed to be University), Mangalore, Karnataka, Indiaen_US
dc.identifier.affiliationsResearch and Development Department, Bombay Hemp Company Pvt. Ltd., Mumbai, Maharashtra, Indiaen_US
dc.identifier.affiliationsResearch and Development Department, Bombay Hemp Company Pvt. Ltd., Mumbai, Maharashtra, Indiaen_US
dc.identifier.affiliationsResearch and Development Department, Bombay Hemp Company Pvt. Ltd., Mumbai, Maharashtra, India.en_US
dc.identifier.citationKumar Pankaj, Patel Neeraj Kumar, Jain Harshad, Jamas Jahan Peston . Molecular Docking Study of Boheco Desire (An Ayurvedic Proprietary Medicine) . International Journal of Ayurveda and Pharma Research. 2024 Oct; 12(10): 82-88en_US
dc.identifier.issn2322-0902
dc.identifier.issn2322-0910
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/243045
dc.languageenen_US
dc.publisherMahadev Publicationsen_US
dc.relation.issuenumber10en_US
dc.relation.volume12en_US
dc.source.urihttps://doi.org/10.47070/ijapr.v12i10.3403en_US
dc.subjectBOHECO DESIREen_US
dc.subject1XOJen_US
dc.subjectCannabidiolen_US
dc.subjectL-DOPAen_US
dc.subjectGLIDE Energyen_US
dc.subjectADMEen_US
dc.titleMolecular Docking Study of Boheco Desire (An Ayurvedic Proprietary Medicine)en_US
dc.typeJournal Articleen_US
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