Development of novel pyrazole, imidazo[1,2-b]pyrazole, and pyrazolo[1,5-a]pyrimidine derivatives as a new class of COX-2 inhibitors with immunomodulatory potential

Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis,in vitrobiological evaluation, andin silicoADMET analysis with molecular modeling simulations

“…63,64 Additionally, it was used widely because of its low cost, satisfactory performance, and understanding of molecules' behavior in the reactions. 65,66 In this work, the structure of the most active Schiff bases 3b, 5a, 5b, and 5c was constructed and optimized using the popular hybrid functional B3LYP with the double zeta basis set 6-31 g (d) as described previously. [67][68][69] The frontier molecular orbitals (FMO) are represented by the highest occupied orbital (HOMO) and lowest occupied orbital (LUMO), and, therefore, the difference between HOMO and LUMO dened as energy band gap and these descriptors are important to evaluate the stability of compounds and intermolecular interaction in the drug-receptor binding system.…”

Evaluation of the anti-proliferative activity of 2-oxo-pyridine and 1′H-spiro-pyridine derivatives as a new class of EGFRWtand VEGFR-2 inhibitors with apoptotic inducers

“…33,34 Finally, one of the most efficient and interesting methods for discovering and designing a new bioactive agent is the molecular hybridization approach that combines two pharmacophores to form a new bioactive core. [35][36][37][38][39][40] Additionally, forming new pyridine derivatives with different substituents on its main core and the presence of N-(ethyl benzoate) at N1 of pyridine or adding pyridine heterocycles to the spirooxindole core is expected to increase the potency of anticancer therapeutics in medicinal chemistry. Our work was designed to synthesize new 2-oxo-pyridine and spirooxindole derivatives and evaluate their activity on HepG-2 and Caco-2 cell lines.…”

Design, green synthesis, and quorum sensing quenching potential of novel 2-oxo-pyridines containing a thiophene/furan scaffold and targeting a LasR gene on P. aeruginosa

“…32 In addition, the pyridinone nucleus displayed in a numerous of drugs, such as Gimeracil (DPD inhibitor that used in treatment of cancer), Deferiprone (an iron chelator), Pirfenidone (antibrotic agent used to treat idiopathic pulmonary brosis (IPF)), Doravirine (a drug used to treat HIV), and Ciclopirox (broad spectrum antifungal agent). [33][34][35][36] Interest is increased toward antibiotics containing the pyridine nucleus, such as Pristinamycin, Ozenoxacin, and Tedizolid (used to treat Staphylococcal infections), Prothionamide and Ethionamide (used to treat tuberculosis (TB)), Nalidixic acid, Levooxacin, Ciprooxacin, and Ceazidime (used to treat Pseudomonas aeruginosa infections) [37][38][39] Fig. 1.…”