Combined molecular docking, molecular dynamics simulation and quantitative structure-activity relationship study of pyrimido[1,2-c][1,3]benzothiazin-6- imine derivatives as potent anti-HIV drugs

Journal of Molecular Structure

Volumn 1067, Issue 1, 2014, Pages 1-13

  Deng, Fangfang ^a   Xie, Meihong ^a   Zhang, Xiaoyun ^a   Li, Peizhen ^a   Tian, Yueli ^a   Zhai, Honglin ^a   Li, Yang ^a  

^a LANZHOU UNIVERSITY   (China)

Author keywords

HIV inhibitors; MLR; Molecular docking; Molecular dynamics; SMILES

Indexed keywords

BINDING ENERGY; LINEAR REGRESSION; MOLECULAR MODELING; NITROGEN COMPOUNDS; VIRUSES;

HUMAN IMMUNODEFICIENCY VIRUS; MLR; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE LINEAR REGRESSIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES; SMILES; SQUARED CORRELATION COEFFICIENTS;

MOLECULAR DYNAMICS;

EID: 84897417413     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2014.03.008     Document Type: Article

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