Carborane Clusters in Computational Drug Design: A Comparative Docking Evaluation Using AutoDock, FlexX, Glide, and Surflex
نویسندگان
چکیده
منابع مشابه
Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex
The molecular docking tools Autodock and Surflex accurately reproduce the crystallographic structures of a collection of small molecule ligands that have been shown to bind nucleic acids. Docking studies were performed with the intercalators daunorubicin and ellipticine and the minor groove binders distamycin and pentamidine. Autodock and Surflex dock daunorubicin and distamycin to their nuclei...
متن کاملcomparative dna interaction studies of antiviral drug, zidovudine and its complex using different instrumental methods
هدف از این مطالعه بررسی امکان استفاده از داروهای شناخته شده در درمان سایر بیماریها به عنوان داروهای ضد سرطان است. همچنین با استفاده از این داروها در ساختمان کمپلکس فلز می توان شاخص های دارویی بدست آمده را بررسی نمود. داروی ضد ویروس ایدز(hiv)به نام زیدوودین(azt)انتخاب و.کمپلکس.محلول.در.آب[pt(azt)2]cl2سنتزو به روشهای مختلف فیزیکی و شیمیایی شناسایی گردید. بر هم کنش مقایسه ای این دارو و کمپلکس پلا...
15 صفحه اولLigand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX.
Four compounds are docked to a pentameric bundle representing the transmembrane part of the Vpu protein from HIV-1. Employing the docking algorithm FlexX, their free energy of binding is estimated leading to the conclusion that potential drug candidates need to form H-bonds either with neighbouring or with n + 2 helices at the site of the serines within the bundle.
متن کاملCrossDocker: a tool for performing cross-docking using Autodock Vina
BACKGROUND Cross-docking is an approach to find the best holo structures among multiple structures available for a target protein. RESULTS CrossDocker significantly decreases the time needed for setting parameters and inputs for performing multiple dockings, data collection and subsequent analysis. CONCLUSION CrossDocker was written in Python language and is available as executable binary f...
متن کاملImpact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)
Structure-based virtual screens were carried out against beta-secretase (BACE1) to investigate the impact of ligand protonation on screening efficacy. A comparative evaluation of the performance and its dependence on ligand protonation states docking by Surflex, eHiTS, GOLD, and FlexX-Pharm was performed. Virtual screening performed by FlexX-Pharm (EF(1%)=69) and Surflex (EF(1%)=58) provided th...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2009
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci900031y