{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10(13)"],"submitter":["Al-Ostoot FH"],"pubmed_abstract":["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 (<b>3a</b>) showed a maximum G<sub>score</sub> of HTNF-<i>α</i> (-9.81 kcal/mol); Tubulin (-7.96 kcal/mol); COX2 (-7.88 kcal/mol), EGFR (-6.72 kcal/m"],"journal":["Heliyon"],"pagination":["e33814"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11269856"],"repository":["biostudies-literature"],"pubmed_title":["Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation."],"pmcid":["PMC11269856"],"pubmed_authors":["Aljohani MS","Geetha DV","Sridhar MA","Alharbi HY","Khanum SA","Al-Ostoot FH","Akhileshwari P","Kameshwar VH"],"additional_accession":[]},"is_claimable":false,"name":"Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation.","description":"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 (<b>3a</b>) showed a maximum G<sub>score</sub> of HTNF-<i>α</i> (-9.81 kcal/mol); Tubulin (-7.96 kcal/mol); COX2 (-7.88 kcal/mol), EGFR (-6.72 kcal/m","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jul","modification":"2026-06-02T23:34:35.324Z","creation":"2025-04-19T13:13:06.816Z"},"accession":"S-EPMC11269856","cross_references":{"pubmed":["39055829"],"doi":["10.1016/j.heliyon.2024.e33814"]}}