Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson's disease.

Autor: Priya M; Center for Molecular Simulation, Biomaz Infosearch, Madurai, Tamil Nadu India., Zochedh A; Center for Molecular Simulation, Biomaz Infosearch, Madurai, Tamil Nadu India., Mohan YS; Department of Genetics, School of Biological Sciences, Madurai Kamaraj University, Madurai, Tamil Nadu India., Chandran K; Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu India., Arumugam K; Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu India., Sultan AB; Condensed Matter Physics Laboratory, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu India.
Jazyk: angličtina
Zdroj: In silico pharmacology [In Silico Pharmacol] 2024 Oct 10; Vol. 12 (2), pp. 91. Date of Electronic Publication: 2024 Oct 10 (Print Publication: 2024).
DOI: 10.1007/s40203-024-00268-3
Abstrakt: Parkinson's disease, a neurodegenerative disorder, is quickly progressing and accounts for 15% of dementia cases. Parkinson's disease is the second most frequent form of neuronal degeneration after Alzheimer's, with an average age of 55 years for individuals exhibiting neuropsychiatric and physiological symptoms. Due to the effectiveness, low toxicity, and low side effects, bioactive compounds from plants have received increased attention recently as therapeutic drugs. In the current study, effective anti-neurodegenerative phytochemicals from Dodonaea viscosa were screened using in silico methods and have been proposed to be further investigated for the treatment of Parkinson's disease. The structures of twenty bioactive chemicals were screened and graph theoretical network analysis revealed alpha-synuclein as a potent therapeutic target. Based on docking scores, an effective bioactive molecule was selected, and its energy values, electrostatic potential surface and drug-like qualities were examined using molecular orbitals, pharmacokinetics and toxicity studies. Pinocembrin was found as a superior binder based on molecular docking as it demonstrated stronger binding with - 10.2 kcal/mol. An investigation using Ramachandran plot validated the protein-ligand complex secondary structure's stability. Pinocembrin, a bioactive phytochemical from Dodonaea viscosa , may be a viable lead molecule that may be developed as a candidate medicine for anti-neurodegenerative therapy against Parkinson's disease.
Competing Interests: Conflict of interestThe authors declare no competing interests.
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Databáze: MEDLINE
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