Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation.

Autor: Al-Ostoot FH; Department of Biochemistry, Faculty of Education & Science, Albaydha University, Albaydha, Yemen., Akhileshwari P; PG Department of Physics, JSS College of Arts, Commerce and Science, Ooty Road, Mysuru 570025, Karnataka, India., Kameshwar VH; Department of Biotechnology, Adichunchanagiri School of Natural Sciences, ACU-CRI, Adichunchanagiri University, B.G. Nagara- 571448, Mandya, Karnataka, India., Geetha DV; Physics Department, Mysore University School of Engineering, Manasagangotri, Mysuru 570006, India., Aljohani MS; Department of Chemistry, Faculty of Science, Taibah University, Yanbu, Saudi Arabia., Alharbi HY; Department of Chemistry, Faculty of Science, Taibah University, Yanbu, Saudi Arabia., Khanum SA; Department of Biochemistry, Faculty of Education & Science, Albaydha University, Albaydha, Yemen., Sridhar MA; Department of Studies in Physics, Manasagangotri, University of Mysore, Mysuru 570 006, India.
Jazyk: angličtina
Zdroj: Heliyon [Heliyon] 2024 Jul 02; Vol. 10 (13), pp. e33814. Date of Electronic Publication: 2024 Jul 02 (Print Publication: 2024).
DOI: 10.1016/j.heliyon.2024.e33814
Abstrakt: This study explores the pharmacological potential of chalcones through a multidisciplinary approach, including synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations. The synthesized compound, analyzed via single crystal X-ray diffraction, crystallized in the triclinic system (space group P-1) with C-H⋯O interactions stabilizing its structure. Hirshfeld surface analysis confirms these interactions, with H-H contacts dominating (45.1 %). Molecular electrostatics analysis reveals charge distribution, and a 3.10 eV HOMO-LUMO energy gap indicates bioactivity. Molecular docking identifies the compound ( 3a ) showed a maximum G score of HTNF- α (-9.81 kcal/mol); Tubulin (-7.96 kcal/mol); COX2 (-7.88 kcal/mol), EGFR (-6.72 kcal/mol), and VEGFR1(-2.50 kcal/mol). Where compound ( 3c ) showed maximum binding at the putative binding site with dock scores for VEGFR2 (-9.24 kcal/mol). This research not only advances molecular science but also holds promise for diverse applications, including drug design. The significance of this study lies in its comprehensive exploration of the pharmacological potential of chalcones using a multidisciplinary approach. Through the integration of synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations, we have extensively explored the structural and biochemical characteristics of these compounds. This investigation has revealed valuable insights that have the potential to lead to significant advancements in the fields of molecular science and drug design. Moreover, the molecular docking studies shed light on the compound's interaction with various biological targets. The significant binding affinities observed for these targets underscore the potential therapeutic relevance of the synthesized compound in diverse disease conditions.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(© 2024 The Author(s).)
Databáze: MEDLINE
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