Design, Drug-Likeness, Synthesis, Characterization, Antimicrobial Activity, Molecular Docking, and MTT Assessment of 1,3
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esign, Drug-Likeness, Synthesis, Characterization, Antimicrobial Activity, Molecular Docking, and MTT Assessment of 1,3-Thiazolidin-4-one Bearing Piperonal and Pyrimidine Moieties Mohammad Arshad1 Department of Basic Sciences, College of Medicine, Al-Dawadmi, Shaqra University, Shaqra, Kingdom of Saudi Arabia Received February 3, 2020; revised February 18, 2020; accepted February 27, 2020
Abstract—The recent study reported the designing of substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives and assessed computationally to calculate the bioactivity and physicochemical properties. The substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives represented the bioactivity score in the zone for an active drug molecule and were in compliance with the Lipinski Rule of five. Then the synthesis, characterization, and biological screening as antimicrobial potential and percent viability of cells were carried out for the substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives. The zone of inhibition and minimum inhibitory concentration (MIC) findings portrayed that the compounds-(IV) and compound-(V) possessed better antimicrobial activity than the reference drug ciprofloxacin, while the significant antimicrobial potential was observed by other members of the series. The molecular docking studies were performed to assist the in vitro antimicrobial results and the findings exhibited that significant H-bonding in between the substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives and the residues of GlcN-6-P-synthase, like ASP 474 (I–IX), SER 316 (I–VI), ASN 522 (I–IX), TRP 313 (V) with good binding affinity ranging –7.7 to –6.8 kcal/mole. The compounds represented the less toxic effects to the HepG2 cells and the percent viability of the cells ranging from 93–98%, 73–78% and 70–76% up to 3.125, 50, 100 mmol/L respectively. Keywords: 1, 3-thiazolidin-4-one, synthesis, characterization, antimicrobial, MTT assay, molecular docking DOI: 10.1134/S1068162020040056
INTRODUCTION Development of resistance to the available antimicrobial agents is not only the matter of great health concern but also the major threat to human health [1]. The regular increase in the resistance prompted researchers to find some new, safe and potent antimicrobial agents [2]. Piperonyl nucleus has been observed to be part of many derivatives possessing many pharmacological properties like antiplasmodial, antimicrobial, antitumor, anticonvulsant, antihypertensive, anticancer, antiamoebic, monoamine oxidase-b inhibitors, antileishmanial, trypanocidal agents, DNA binding and antibacterial, antifungal, Anti-Alzheimer, etc. [3–15]. On the other hand pyrimidine, a six-member aromatic nucleus with Nitrogen heteroatom at 1st and 3rd position, have been found to show versatile pharmacological potentials l
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