Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents.

Balakumar, Chandrasekaran; Ramesh, Muthusamy; Tham, Chuin Lean; Khathi, Samukelisiwe Pretty; Kozielski, Frank; Srinivasulu, Cherukupalli; Hampannavar, Girish A; Sayyad, Nisar; Soliman, Mahmoud E; Karpoormath, Rajshekhar

Balakumar, Chandrasekaran; Ramesh, Muthusamy; Tham, Chuin Lean; Khathi, Samukelisiwe Pretty; Kozielski, Frank; Srinivasulu, Cherukupalli; Hampannavar, Girish A; Sayyad, Nisar; Soliman, Mahmoud E; Karpoormath, Rajshekhar.

Afiliação

Balakumar C; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Ramesh M; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Tham CL; b Department of Pharmaceutical and Biological Chemistry , The School of Pharmacy, University College London , 29-39, Brunswick Square, London WC1N 1AX , UK.
Khathi SP; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Kozielski F; b Department of Pharmaceutical and Biological Chemistry , The School of Pharmacy, University College London , 29-39, Brunswick Square, London WC1N 1AX , UK.
Srinivasulu C; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Hampannavar GA; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Sayyad N; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Soliman ME; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.
Karpoormath R; a Discipline of Pharmaceutical Sciences, College of Health Sciences , University of KwaZulu-Natal (UKZN) , Westville , Durban 4001 , South Africa.

J Biomol Struct Dyn ; 36(14): 3687-3704, 2018 Nov.

Article em En | MEDLINE | ID: mdl-29064326

Assuntos

Antineoplásicos/química; Cinesinas/química; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Antineoplásicos/farmacologia; Sítios de Ligação; Humanos; Cinesinas/antagonistas & inibidores; Ligantes; Modelos Moleculares; Conformação Molecular; Estrutura Molecular; Ligação Proteica; Relação Quantitativa Estrutura-Atividade; Reprodutibilidade dos Testes

Palavras-chave

3D, three-dimensional; ADP, adenosine diphosphate; AMBER, assisted model building with energy refinement; ATP, adenosine triphosphate; CB, chembridge; CDOCKER; CG, conjugate gradient; DS, discovery studio; GAFF, generalized amber force field; IBP, interaction-based pharmacophore model; KSP ATPase enzyme inhibition; KSP inhibitors; KSP, kinesin spindle protein; MB, maybridge; MD, molecular dynamics; MM/GBSA, molecular mechanics/generalized Born and surface area continuum solvation; MT, microtubule; PDB, protein data bank; RMSD, root mean square deviation; RMSF, root mean square fluctuations; RoG, radius of gyration; SASA, solvent accessible surface area; SD, steepest descent; molecular dynamics; pharmacophore modelling; vdW, van der Waals

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Cinesinas / Simulação de Dinâmica Molecular / Simulação de Acoplamento Molecular / Antineoplásicos Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2018 Tipo de documento: Article País de afiliação: África do Sul País de publicação: Reino Unido

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