In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

The fullerenes and their derivatives have been widely used for the purpose of drug delivery sensor applications lately. Within fullerene family, C60 appears as most important one due to its versatile physical chemical properties. Propofol is an anesthetic with reduced cardiovascular risk. In framework this study, adsorption properties, nature interaction, some electronic properties including ha...

Purpurin is a major anthraquinone present in the roots of Rubia cordifolia (madder). known to activate Nrf2 (Nuclear transcription factor erythroid 2-related 2) EpRE (electrophile responsive element) mediated gene expression as potential beneficial effect. This study aimed elucidate balance between electrophilicity or pro-oxidant activity purpurin underlying induction. For this, activation with...

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...

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)....

The reference electrophilicity and nucleophilicity scales established at the B3LYP/6-31G(d) level are herein extended by least squares regressions to most common DFT computational methods used in theoretical organic chemistry studies, including B3LYP, MPWB1K, M062-X, ωB97x-D, combination with basis sets of type 6-31G 6-311G different degrees polarization diffuse functions. Excellent linear corr...

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...