Identification of a novel drug molecule for neurodegenerative disease from marine algae through in-silico analysis

• DOI: 10.1080/07391102.2024.2322624
• Publication Date: 2024-03-08T10:03:28Z
• Authors: Anantha Krishnan ...; Praveen Kumar; Saranya Vasudevan; Arkadiusz Chworos; Devadasan Velmurugan
• Keywords: Algae; Docking (animal); Nursing; Aquatic Science; FOS: Health sciences; Marine Algae; Biochemistry; Gene; Agricultural and Biological Sciences; Stereochemistry; Health Sciences; Green algae; Biology; Pharmacology; In silico; Botany; Life Sciences; Cholinesterase Inhibitors in Neurodegenerative Diseases; Bioactive Compounds in Seaweed; Molecular Docking; Chemistry; Computational Theory and Mathematics; Computer Science; Physical Sciences; Medicine; Drug; Computational Methods in Drug Discovery

Abstract Marine algae-derived compounds were reported for their neuroprotective activities, hence they can be utilised for treating neurodegenerative ailments like Alzheimer’s Disease and Parkinson’s Disease. Marine algae are potential sources of useful compounds for the pharmaceutical, medical and cosmetics industries. Molecular Docking study has been performed with the bioactive compounds reported from Phaeophyceae (Brown Algae), Rhodophyta (Red Algae) and Chlorophyta (Green Algae) with drug target protein Acetylcholinesterase (AChE). The docking study shows that the bioactive compound Tetrafucol (-14.37 kcal/mol) has good binding affinity and energy compared with other compounds such as Eckol (-13.78 kcal/mol), Phytol (-9.74 kcal/mol), Eckstonol (-12.56 kcal/mol), Phlorofucofuroeckol B (-13.307 kcal/mol) and the co-crystal (-11.63 kcal/mol) Further, Molecular Dynamics simulations study had been carried out with AChE complex with Phlorofucofuroeckol, Tetrafucol and cocrystal (Dihydrotanshinone I) for 100ns each. MD simulations study also supports the stability and flexibility of the bioactive compounds (Tetrafucol and Phlorofucofuroeckol) within the protein.