Theoretical Investigation of 3,4-Dihydropyrimidin-2(1H)-Ones Derivatives and in-Silico Biological Analysis

Abstract

3,4-Dihydropyrimidin-2(1H)-ones (DHPMs) are heterocyclic compounds with a pyrimidine moiety in the ring nucleus which, in recent decades, have aroused interest in medicinal chemistry due to their versatile biological activity. DHPMs possess a broad range of pharmacological activities and are widely used in pharmaceutical applications. The variety of pharmacological aspects associated with DHPM derivatives includes being potential anticancer, anti-inflammatory, antioxidant and antimicrobial agents as well as having antimalarial and antitubercular effects. The 3,4-dihydropyrimidin-2 (1H) -ones derivatives were synthesized by the Bigineli method, which consists of an easy reaction that is widely used in organic synthesis, which occurs in a single step to obtain multifunctional heterocycles. The geometry of all the products are optimized using density functional theory method at the B3LYP/6-311G(d,p) level of theory using gaussian09 suit of programs. Quantum chemical parameters have been determined and examined. Molecular electrostatic surface potential (MESP) plot analysis has simulated in order to determine the predominantly reactive sites of nucleophilic or electrophilic attacks. On the other hand, global reactivity descriptors are calculated in the framework of conceptual DFT, to shed light to the more reactive molecule. The in-silico biological properties of compounds have been calculated and discussed.