Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164.

Ndagi, Umar; Mhlongo, Ndumiso N; Soliman, Mahmoud E

Ndagi, Umar; Mhlongo, Ndumiso N; Soliman, Mahmoud E.

Affiliation

Ndagi U; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4000, South Africa.
Mhlongo NN; School of Laboratory Medicine and Medical Sciences, Discipline of Medical Biochemistry, University of KwaZulu-Natal, Durban, 4000, South Africa.
Soliman ME; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban, 4000, South Africa. soliman@ukzn.ac.za.

Appl Biochem Biotechnol ; 185(3): 655-675, 2018 Jul.

Article in En | MEDLINE | ID: mdl-29282631

Subject(s)

Antineoplastic Agents/therapeutic use; Dasatinib/analogs & derivatives; Proto-Oncogene Proteins pp60(c-src)/metabolism; Triple Negative Breast Neoplasms/drug therapy; Antineoplastic Agents/chemistry; Catalytic Domain; Dasatinib/chemistry; Dasatinib/metabolism; Dasatinib/therapeutic use; Female; Humans; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Ligands; Molecular Conformation; Molecular Dynamics Simulation; Principal Component Analysis; Protein Binding; Proto-Oncogene Proteins pp60(c-src)/antagonists & inhibitors; Proto-Oncogene Proteins pp60(c-src)/chemistry; Thermodynamics

Key words

Dual kinase inhibitor and DFG-out; Molecular dynamics; Src; TNBC; UM-164

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proto-Oncogene Proteins pp60(c-src) / Triple Negative Breast Neoplasms / Dasatinib / Antineoplastic Agents Limits: Female / Humans Language: En Journal: Appl Biochem Biotechnol Year: 2018 Type: Article Affiliation country: South Africa

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