نتایج جستجو برای: molecular docking study

تعداد نتایج: 4456064  

Journal: :Journal of chemical information and modeling 2009
Serdar Durdagi Claudiu T. Supuran T. Amanda Strom Nadjmeh Doostdar Mananjali K. Kumar Andrew R. Barron Thomas M. Mavromoustakos Manthos G. Papadopoulos

A database has been derived from recently reported [60]fullerene derivatives, and their binding scores with HIV-1 PR have been computed using docking techniques. Computational methods have been used to predict which derivatives may have high binding affinities, and for these compounds biological tests have been performed with purified PR. Experimental results confirm the high binding scores of ...

In this investigation, the synthesis of 2-substituted pyrimidines by the reaction of benzofuranchalcones (3a-d) with urea, thiourea and guanidine hydrochloride was reported. The structuresof title compounds (4a-d), (5a-d) and (6a-d) were established on the basis of analyticaland spectral data. The synthesized compounds were screened for antimicrobial activityand molecular docking studies. Some ...

Linarin is a flavone glycoside in the plants Flos chrysanthemi indici, Buddleja officinalis, Cirsium setosum, Mentha arvensis and Buddleja davidii, and has been reported to possess analgesic, antipyretic, anti-inflammatory and neuroprotective activities. In this paper, linarin was investigated for its AChE inhibitory potential both in vitro and ex vivo. Ellman’s colorimetric method was used for...

Journal: :Bioinformatics 2015
Edrisse Chermak Andrea Petta Luigi Serra Anna Vangone Vittorio Scarano Luigi Cavallo Romina Oliva

SUMMARY Herein, we present CONSRANK, a web tool for analyzing, comparing and ranking protein-protein and protein-nucleic acid docking models, based on the conservation of inter-residue contacts and its visualization in 2D and 3D interactive contact maps. AVAILABILITY AND IMPLEMENTATION CONSRANK is accessible as a public web tool at https://www.molnac.unisa.it/BioTools/consrank/. CONTACT rom...

اسدزاده, عزیزه, حیدریان, فاطمه, رهنما, سعیده,

Background: Inhibitors of α-glucosidase by interfering with digestion of carbohydrates play a role in controlling diabetes. Thymus vulgaris is an herb belonging to the mint family (lamiaceae). The essence of this plant contain the phenols such as thymol and carvacrol, cymene, linalool, pinene. The aim of this study was to investigate the inhibitory effect of the constituents of the thymus vulga...

Hamid Sadeghian Maliheh Alimardani Mehdi Bakavoli Nona Pooryaghoobi Tahmineh Bazzazan

  Objective(s): Recently we reported that the soybean 15-lipoxygenase (SLO) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards FeIII-OH in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. In this paper the results of a comparative study on the SLO inhibitory activities of the ...

2007
Maria Valentini Alejandro Giorgetti Domenico Raimondo Anna Tramontano

Microbial Transglutaminase (MTgase) shows a wide specificity of action in its ability to interact with proteins from different families. Previous experimental data (in collaboration with BIOKER, POLARIS, Pula, Italy) demonstrated that MTGase interacts and transglutaminates the Granulocyte-Colony-StimulatingFactor (GCSF) at residue Q135. In this work this interaction is investigated through the ...

2004
Song Liu Chi Zhang Yaoqi Zhou

A newly developed statistical pair potential based on Distance-scaled Finite Ideal-gas REference (DFIRE) state is applied to unbound protein-protein docking structure selections. The performance of the DFIRE energy function is compared to those of the well-established ZDOCK energy scores and RosettaDock energy function using the comprehensive decoy sets generated by ZDOCK and RosettaDock. Despi...

Journal: :Computational biology and chemistry 2009
Manoj Tyagi Aurélie Bornot Bernard O. Offmann Alexandre G. de Brevern

Loops connect regular secondary structures. In many instances, they are known to play crucial biological roles. To bypass the limitation of secondary structure description, we previously defined a structural alphabet composed of 16 structural prototypes, called Protein Blocks (PBs). It leads to an accurate description of every region of 3D protein backbones and has been used in local structure ...

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