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"Molecular dynamics" Keyword-tagged Publications:

Title Authors PubMed ID
1 In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin Fatoki TH; Balogun TC; Ojewuyi AE; Omole AC; Olukayode OV; Adewumi AP; Umesi AJ; Ijeoma NP; Apooyin AE; Chinedu CP; Idowu IE; Isah MJ; 39439008
CHEMBIOCHEM
2 In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K Hamidabad MN; Watson NA; Wright LN; Mansbach RA; 38572930
PHYSICS
3 Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors Selvaraj C; Selvaraj G; Mohamed Ismail R; Vijayakumar R; Baazeem A; Wei DQ; Singh SK; 34220215
BIOLOGY
4 Effects of pH on an IDP conformational ensemble explored by molecular dynamics simulation. Lindsay RJ, Mansbach RA, Gnanakaran S, Shen T 33581430
PHYSICS
5 Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis. Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC 26494420
CHEMISTRY

 

Title:Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.
Authors:Bastos Lda C,  de Souza FR,  Guimarães AP,  Sirouspour M,  Cuya Guizado TR,  Forgione P,  Ramalho TC,  França TC
Link:https://www.ncbi.nlm.nih.gov/pubmed/26494420?dopt=Abstract
DOI:10.1080/07391102.2015.1110832
Publication:Journal of biomolecular structure & dynamics
Keywords:Yersinia pestis;  YpDHFR;  docking;  molecular dynamics;  plague;  selective inhibition;  virtual screening; 
PMID:26494420 Category:J Biomol Struct Dyn Date Added:2019-06-20
Dept Affiliation: CHEMISTRY
1 a Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD) , Military Institute of Engineering , Rio de Janeiro , RJ 22290-270 , Brazil.
2 b Department of Chemistry , Federal University of Viçosa , Viçosa , MG 36570-000 Brazil.
3 c Department of Chemistry & Biochemistry , Concordia University , Montreal , QC , Canada.
4 d Faculty of Technology , University of the State of Rio de Janeiro , Resende , RJ 27.537-000 , Brazil.
5 e Laboratory of Molecular Modeling, Chemistry Department , Federal University of Lavras , Lavras , MG , Brazil.
6 f Faculty of Informatics and Management, Center for Basic and Applied Research , University of Hradec Kralove , Hradec Kralove , Czech Republic.

Description:

Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98

Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Abstract

In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisson-Boltzmann surface area method, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.

PMID: 26494420 [PubMed - indexed for MEDLINE]




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