Haribabu_2024_Int.J.Biol.Macromol_278_134870

Reference

Title : Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies - Haribabu_2024_Int.J.Biol.Macromol_278_134870
Author(s) : Haribabu J , Madhavan G , Swaminathan S , Panneerselvam M , Moraga D , Dasararaju G , Echeverria C , Arulraj A , Mangalaraja RV , Kokkarachedu V , Santibanez JF , Ramirez-Tagle R
Ref : Int J Biol Macromol , 278 :134870 , 2024
Abstract :

This study reports the synthesis and analysis of biologically active acylthiourea compounds (1 and 2) with a cyclohexyl moiety. The compounds were characterized using UV-Visible, FT-IR, (1)H/(13)C NMR, and elemental analysis. The crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds. Density functional theory (DFT) calculations provided insights into chemical reactivity and non-covalent interactions. Cytotoxicity assays showed the cyclohexyl group enhanced the activity of compound 2 compared to compound 1. Epoxide hydrolase 1 was predicted as the enzyme target for both compounds. We modeled the structure of epoxide hydrolase 1 and performed molecular dynamics simulation and docking studies. Additionally, in silico docking with SARS-CoV-2 main protease, human ACE2, and avian influenza H5N1 hemagglutinin indicated strong binding potential of the compounds. This integrated approach improves our understanding of the biological potential of acylthiourea derivatives.

PubMedSearch : Haribabu_2024_Int.J.Biol.Macromol_278_134870
PubMedID: 39173802

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Citations formats

Haribabu J, Madhavan G, Swaminathan S, Panneerselvam M, Moraga D, Dasararaju G, Echeverria C, Arulraj A, Mangalaraja RV, Kokkarachedu V, Santibanez JF, Ramirez-Tagle R (2024)
Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies
Int J Biol Macromol 278 :134870

Haribabu J, Madhavan G, Swaminathan S, Panneerselvam M, Moraga D, Dasararaju G, Echeverria C, Arulraj A, Mangalaraja RV, Kokkarachedu V, Santibanez JF, Ramirez-Tagle R (2024)
Int J Biol Macromol 278 :134870