Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation.

Jana, Srabanti; Singh, Sushil Kumar

Jana, Srabanti; Singh, Sushil Kumar.

Affiliation

Jana S; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India.
Singh SK; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India.

J Biomol Struct Dyn ; 38(3): 886-900, 2020 02.

Article in En | MEDLINE | ID: mdl-30829560

Subject(s)

Drug Evaluation, Preclinical; Molecular Dynamics Simulation; Protein Kinase Inhibitors/analysis; Protein Kinase Inhibitors/pharmacology; Protein Serine-Threonine Kinases/antagonists & inhibitors; Databases, Protein; Humans; Hydrogen Bonding; Ligands; Molecular Docking Simulation; Permeability; Protein Serine-Threonine Kinases/chemistry; Protein Serine-Threonine Kinases/metabolism; Quantitative Structure-Activity Relationship; Reproducibility of Results

Key words

TTBK1 inhibitor; e-pharmacophore; molecular docking; molecular dynamics

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Full text: 1 Database: MEDLINE Main subject: Protein Serine-Threonine Kinases / Protein Kinase Inhibitors / Drug Evaluation, Preclinical / Molecular Dynamics Simulation Type of study: Diagnostic_studies / Prognostic_studies / Screening_studies Language: En Journal: J Biomol Struct Dyn Year: 2020 Type: Article Affiliation country: India

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