Synthesis, biological evaluation and molecular modeling of novel series of pyridine derivatives as anticancer, anti-inflammatory and analgesic agents

Design, synthesis and QSAR study of certain isatin-pyridine hybrids as potential anti-proliferative agents

“…On the other hand, non-fused pyridines constitute another important class of heterocycles, which displayed interesting biological activities including anticancer activity [37][38][39]. Sorafenib, Regorafenib, Vismodegib and Crizotinib are examples for the clinically approved pyridinecontaining anticancer drugs [40][41][42].…”

Design, synthesis, characterization, quantum-chemical calculations and anti-inflammatory activity of novel series of thiophene derivatives

“…In a first step, the molecular geometries of all compounds were fully optimized in the gas phase to gradients of 0.01 kcal·mol -1 Å -1 and afterwards the molecular descriptors were determined. The molecular parameters were calculated as reported in literature [37][38][39]. Recently, quantumchemical calculation methods have become available to provide a powerful approach for crystal structure prediction [37][38][39].…”

Synthesis, spectroscopic, thermal analyses, and anti-cancer studies of metalloantibiotic complexes of Ca(II), Zn(II), Pt(II), Pd(II), and Au(III) with albendazole drug

“…In the absence of single crystal data for albendazole ligand and its complexes quantum chemical calculations and molecular modeling studies were useful in supporting the suggested structures [73,74]. Geometry optimization and conformational analysis have been performed using semiempirical PM3 level [74] as implemented in software of Hyperchem 7.5 program [75].…”

“…Geometry optimization and conformational analysis have been performed using semiempirical PM3 level [74] as implemented in software of Hyperchem 7.5 program [75]. Quantum chemical parameters based on PM3 method and implemented in HyperChem [75][76][77][78][79][80] are listed in Table 7.…”