Taravat Ghafourian*, Zeshan Amin
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Babatomiwa Kikiowo*  , Adewale Joseph Ogunleye, Olumide Kayode Inyang, Niyi Samuel Adelakun, Olaposi Idowu Omotuyi, Damilohun Samuel Metibemu, Temitope Israel David, Oluwatoyin Olajide Oludoyi, Taiwo Tolulope Ijatuyi
Flavones scaffold interacts with the molybdenum atomic domain and some other amino acid residues of XO that are essential for enzymatic action and hence blocked catalytic activities.
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Khalil EL Khatabi , Ilham Aanouz, Marwa Alaqarbeh, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine*
Molecular docking was performed to explore the binding affinity of the 12 selected molecules in the target enzyme and then evaluated for in silico ADMET properties. The best hits were subjected to molecular dynamics simulation.
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Raja Rajeswari Rajeshkumar , Banoth Karan Kumar , Pavadai Parasuraman , Theivendren Panneerselvam , Krishnan Sundar , Damodar Nayak Ammunje , Sureshbabu Ram Kumar Pandian , Sankaranarayanan Murugesan , Shanmugampillai Jeyarajaguru Kabilan , Selvaraj Kunjiappan*
The bioactive compounds from Cynodon dactylon potentially degrade the α-Syn aggregation in the brain through in silico molecular docking investigations. A molecular dynamics simulation confirms the stability of the α-Syn-ligand complex.
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