Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

Abstract

This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT) framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

Molecular Structure, DFT, Vibrational Spectra with Fluorescence Effect, Hirshfeld Surface, Docking Simulation and Antioxidant Activity of Thiazole Derivative

“…The energies of (E H , E H‐1 ) and (E L , E L+1 ) MOs of molecular system were calculated by gaussian09 program using B3LYP/6‐311++G (d,p) level, and the surfaces of these MOs are depicted in Figure . E H , E L , E g , dipole moment and other quantum chemical parameters with formulas are listed in Table , which have values lying between very high and low reported thiazole derivatives. In Figure , the HOMO, LUMO and LUMO+1 orbitals are mainly localized with a large electronic density projection on the bromophenyl and thiazole rings as well as acetamide group.…”

The inhibition performance of a novel benzenesulfonamide-based benzoxazine compound in the corrosion of X60 carbon steel in an acidizing environment

“…3(i), the bands of the phenolic hydroxyl group, and the thiazole ring appeared around 3366 and 3120 cm À1 . 28,29 The C]C stretch of the aromatic rings showed at 1593 cm À1 , while the vibration frequencies of the S]O (asymmetric and symmetric), are seen at 1397, and 1127 cm À1 , respectively. 30 The protons contained in BSP and the carbon centers of the compound are also examined using the NMR analysis.…”

Mono-Alkylated Ligands Based on Pyrazole and Triazole Derivatives Tested Against Fusarium oxysporum f. sp. albedinis: Synthesis, Characterization, DFT, and Phytase Binding Site Identification Using Blind Docking/Virtual Screening for Potent Fophy Inhibitors

“…One of the important five-membered hetero atomic rings, where nitrogen and sulfur are separated by one carbon, is 1,3-thiazole, prepared by original strategies. It is a pharmacophore, a privileged scaffold, in many compounds with several biological activities (Reis et al, 2011;Fadda et al, 2012;Alegaon et al, 2014;Bekhit et al, 2015;Varghese et al, 2016;El-Naggar and Abdel-Mottaleb, 2017;El-Sayed and Ismail, 2019;Nayak and Gaonkar, 2019;Pricopie et al, 2019). Pyrazole is a five-membered heterocyclic with two adjacent nitrogen atoms, common in a variety of commercial compounds applied in many industrial fields (Pongor et al, 2004;Elayyachy et al, 2005;Bouabdallah et al, 2006;Dawood and Abdel-Wahab, 2012;Abrigach et al, 2014;Singh et al, 2014Singh et al, , 2016Akhtar et al, 2017).…”

“…Another five-membered heterocyclic is 1,2,4-triazole; has three nitrogen atoms at positions 1, 2, and 4 of the ring; and used as a pharmacophore core linked to other compounds, offering different pharmacological activities (Touzani et al, 2003;Sahu et al, 2013;Barbuceanu et al, 2014;Cetin and Gecibesler, 2015;Elbelghiti et al, 2016;Shaikh et al, 2016;Singh et al, 2016;Dalloul et al, 2017). The pyridine may be a six-membered heterocyclic containing merely one nitrogen atom and again documented for several applications (Fadda et al, 2012;Hu et al, 2014;Sun et al, 2014;El-Naggar and Abdel-Mottaleb, 2017;Wei et al, 2019). The pyrimidine is a six-membered heterocyclic having two nitrogen atoms at positions 1 and 3 of the ring, and it has been of significant interest in many applications (Gatta et al, 1990;Iaroshenko et al, 2011;El-Adasy, 2017;Thangarasu et al, 2019).…”