Regioselective synthesis of some novel indanone chalcones and their antimicrobial activity

Swamy, Marapala Kumara; Swapna, M.; Tigulla, Parthasarathy; Rao, P. Venkateswar

doi:10.1016/j.cdc.2020.100631

Cited by 3 publications

(1 citation statement)

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“…Frontier molecular orbitals and molecular electrostatic potential (MEP) maps are interpreted. Chalcones' biological activity have earned them a significant role in pharmaceutical chemistry [6]. Since 2benzylidene-1-indanone derivatives containing 1indanone contain a chalcone skeleton, an in-silico study was carried out in skin cancer considering their effectiveness in cancer treatment [7].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Anticancer Properties of 2-benzylidene-1-indanone and Its Derivatives by DFT and Molecular Docking

Alkaya Yıldız,

Erkan

2024

Turkish Computational and Theoretical Chemistry

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In this study, 2-benzylidene-1-indanone and its derivatives, which is a chalcone compound and contains indanone in its structure, were examined. Quantum chemical parameters for these compounds were calculated with the B3LYP method and the 6-31G(d) basis set and evaluated for their biological activity. The effect of different functional groups (F, Cl, Br, CF3, CH3 and OCH3) attached to the 2-benzylidene-1-indanone compound on biological activity was investigated. Some quantum chemical parameters such as highest energy filled molecule orbital energy (EHOMO), lowest non-bonding empty molecule orbital energy (ELUMO), energy gap (ΔE), hardness (η), softness (σ), global molecular electrophilicity (ω) index, global molecular nucleophilicity (ɛ) index, electron-accepting (ω+) and electron-donating (ω-) electrophilicity index were calculated for the biological activities of the compounds. Frontier molecular orbitals and molecular electrostatic potential (MEP) maps were interpreted. The biological activities of 2-benzylidine-1-indanone and some of its derivatives bearing the 1-indanone skeleton were evaluated by performing molecular docking studies with the target protein PDB ID = 1HJD corresponding to the melanoma cell line. The activity ranking obtained with quantum chemical parameters was found to be compatible with the binding energies obtained from docking results.

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Section: Introductionmentioning

confidence: 99%