. Theoretical investigation of the structural and electronic properties of the flavonoid quercetin and its analogues (luteolin, kaempferol, galangin, chrysin, apigenin and taxifolin) using the RM1 semi-empirical method.

Molecular Insights Into the Role of the Gallate Moiety in Catechin Derivatives as Inhibitors of Wild‐Type and Mutant Dihydrofolate Reductases From Staphylococcus aureus

Catechins are flavonoids characterized by aromatic rings and multiple hydroxyl groups. Green tea is one of the richest natural sources of these compounds and has been associated with several beneficial therapeutic effects. In this study, the inhibitory potential of the principal catechins found in green tea, along...

Computer-aided development of novel thiazolidinone–thiazole derivatives: multidimensional structure–activity relationships revealed by quantum chemical analysis, molecular docking and biological investigation

Electron-withdrawing group effects on the structural, electronic, reactivity, and binding characteristics of triazolopyrimidine herbicides: a comparative study of diclosulam, cloransulam-methyl, and cloransulam

Diclosulam (DS, I), cloransulam-methyl (CSM, II), and cloransulam (CS, III) are widely used herbicidal inhibitors of the AHAS/ALS enzyme for selective weed control. In the present work, a comparative experimental and theoretical study has been conducted on the impact of substituents on their structural, electronic, and...

Integrated computational and experimental studies on benzothiazine–chalcone hybrids: Crystal Structures, in silico modeling, and in vitro evaluation of α-glucosidase inhibition and antioxidant activity

The pharmacophore fusion approach is a well-established strategy in drug discovery for designing new pharmacophores from the existing pharmacophores with potential biological applications. The 1,2-benzothiazine based ketone is condensed with halogenated aldehydes to isolate 1,2-benzothiazine hybrid chalcones. These c...

Computational analysis of coumarin-pyridine hybrid derivatives: Molecular structure, electrostatic potential surfaces, Mulliken charge distribution, and electronic excitation spectra

This study computationally investigates the structural, electronic, and photophysical properties of a parent 3-acetylcoumarin core and seven coumarin-pyridine hybrid derivatives using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods at the CAM-B3LYP/6-311G(2d,p) level. Geometrical analysis reveal...

INTEGRATED EXPERIMENTAL AND COMPUTATIONAL INVESTIGATION OF A QUINOLINE-2-CARBOXYLIC ACID–3 AMINOACETOPHENONE COMPLEX: SYNTHESIS, CHARACTERIZATION, AND BIOLOGICAL EVALUATION

It is suggested that QCAP possesses favorable structural and electronic characteristics for potential biological applications and the carboxylic acid and carboxylate functional groups appear to play a significant role in mediating molecular interactions with biological targets, thereby contributing to the observed bioa...