Isolation and characterization of bioactive compounds of Clematis gouriana Roxb. ex DC against snake venom phospholipase A2 (PLA2) computational and in vitro insights |
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| Authors: | Karthikeyan Muthusamy Sathishkumar Chinnasamy Subbiah Nagarajan Thirunavukkarasu Sivaraman Selvakumar Chinnasamy |
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| Institution: | 1. Department of Bioinformatics, Alagappa University, Karaikudi 630004, Tamil Nadu, India;2. Department of Chemistry, Sastra University, Thanjavur 613401, Tamil Nadu, India;3. Department of Bioinformatics, Sastra University, Thanjavur 613401, Tamil Nadu, India;4. Faculty of Medicine, Department of Microbiology and Immunology, Misurata University, Misrata, Libya |
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| Abstract: | Bioactive compounds were isolated from Clematis gouriana Roxb. ex DC. The compounds were separated, characterized, the structures elucidated and submitted to the PubChem Database. The PubChem Ids SID 249494134 and SID 249494135 were tested against phospholipases A2 (PLA2) of Naja naja (Indian cobra) venom for PLA2 activity. Both the compounds showed promising inhibitory activity; computational data also substantiated the results. The two compounds underwent density functional theory calculation to observe the chemical stability and electrostatic potential profile. Molecular interactions between the compounds and PLA2 were observed at the binding pocket of the PLA2 protein. Further, this protein–ligand complexes were simulated for a timescale of 100 ns of molecular dynamics simulation. Experimental and computational results showed significant PLA2 inhibition activity. |
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| Keywords: | Naja naja PLA2 anti-venom molecular docking DFT MD simulation |
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