The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties, the said molecular structure is optimized using B3LYP/6-311++G(d,p) level of theory at room temperature. The frontier molecular orbitals (FMO...

Background & Aims: In recent years, molecular methods for characterizing genetic heterogeneity have found a major place in modern approaches. In this study, two different molecular techniques including Restriction Fragment Length Polymorphism (RFLP) and Multi Locus microsatellite typing (MLMT) were carried out in order to evaluate genetic heterogeneity among isolates of Leishmania major in Iran...

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...

Actinomycetes are inexhaustible producers of commercially valuable metabolites, are continually screened for beneficial compounds. The taxonomic and phylogenetic study of novel actinomycetes strains are mostly based on conventional methods and primary DNA structure of 16s rRNA. Although 16s rRNA sequence is well accepted in phylogeny studies, its secondary structures have not been widely used. ...

Predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4H-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-HIV-1 activities. In this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...