Dihydrofolate reductase (DHFR) plays a ubiquitous role in the biosynthesis of DNA, RNA and essential amino acid methionine, and exhibits potential application in the treatment and prophylaxis of AIDS-associated opportunistic microbial infections. In this study, a series of DHFR analogs of 2,4-diaminopyrido[2,3-d]pyrimidines and 2,4-diaminopyrrolo[2,3-d]pyrimidines were subjected to quantitative...

Today, one of the main aims in the pharmaceutical companies is seek new methodologies to understand the biological activity in molecules from the computational point of view. In this sense, understand the traditional tools (3D QSAR) such as the Comparative Molecular Similarity Analysis (CoMSIA) within the quantum chemistry framework, can be relevant. In this context, the quantification of steri...


 DFT calculations were performed for triphenyltin(IV) 5-chlorosalicylate (1) in gas phase using Firefly QC package. Quantum mechanical demonstrate that both the carboxylate oxygens of ligand are connected with tin(IV) center a bidentate fashion 1. The phenyl group precursor and COOSn moiety coplanar. calculated ELUMO EHOMO values describe comparative electron accepting donating abilities....

In the current report, interaction of Al-doped carbon nanotubes (CNT) with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated M06-2X functional and 6-31G* basis set. The global index including frontier molecular orbital energies, hardness, softness, chemical Gibbs energies some parameters NLO properties Carbazochrome, Al doped CNT complexes formed between their were calcul...

BACKGROUND AND AIM Beta-adrenergic antagonists have been established as first line treatment in the medical management of hypertension, acute coronary syndrome and other cardiovascular diseases, as well as for the prevention of initial episodes of gastrointestinal bleeding in patients with cirrhosis and esophageal varices, glaucoma, and have recently become the main form of treatment of infanti...

In this study, a series of thiophenyl-chalcones derivatives was synthesized and their DPPH ABTS activities were evaluated. All exhibited high antioxidant activity. Among them, 4e ((E)-5-(3-(4-(chlorosulfonyl)-3-hydroxyphenyl)-3-oxoprop-1-en-1-yl)thiophene-2-sulfonyl chloride) have higher activity (IC50 = 13.12 μM) than quercetin 15.49 μM), well-known as agent used standard. The structure-activi...

This article presents a detailed study of the hydrogen adsorption capacities small silicon-lithium binary nanoclusters. The stabilities H2 adsorbed clusters are assured by maximum hardness and minimum electrophilicity principle. Detail computational studies demonstrate that each Li in Si4Li, Si4Li2, Si4Li3 can adsorb 5H2, 4H2, 3H2 molecules, respectively, leading to total gravimetric density 7....

Density functional theory (DFT) was used to study the regioselectivity of copolymerization propylene and bis-styrenic molecules (DVB BVPE) using a zirconocene catalyst. This reveals following: when hydrogen is introduced reactivate catalyst on vinyl bonds containing DVB or BVPE, second bond inserted into polymer in regio-irregular 1,2-way. (I) The 1,2-insertion mode forms more thermodynamically...

Seven transition metal complexes of Mn2+, Ni2+, Co2+, Cu2+ and Zn2+ with 3-aminopyridine (3-APy) as ligand have been synthesized, characterized by different techniques their antibacterial activities were studied. Molecular modeling calculations performed using DMOL3 program in materials studio package which is designed for the realization large scale density functional theory calculation (DFT)....