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

Virtual Screening and ADMET studies to identify KSP inhibitors as anticancer therapeutics

Introduction Kinesin spindle protein (KSP), also known as Hs Eg5 has emerged as a promising target for a new generation antimitotic chemotherapeutic agents, it is a member of the kinesin superfamily of molecular motors that utilize the energy generated from the hydrolysis of ATP to transport vesicles, organelles, and microtubules [1-3]. Ispinesib has emerged as a potent KSP inhibitor with sub n...

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Structure Optimization of Neuraminidase Inhibitors as Potential Anti-influenza (H1N1Inhibitors) Agents Using QSAR and Molecular Docking Studies

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

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Structure Optimization of Neuraminidase Inhibitors as Potential Anti-influenza (H1N1Inhibitors) Agents Using QSAR and Molecular Docking Studies

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

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Optimization of diaryl amine derivatives as kinesin spindle protein inhibitors.

Structure-activity relationship studies of diaryl amine-type KSP inhibitors were carried out. Diaryl amine derivatives with a pyridine ring or urea group were less active when compared with the parent carboline and carbazole derivatives. Optimization studies of a lactam-fused diphenylamine-type KSP inhibitor revealed that the aniline NH group and 3-CF3 phenyl group were indispensable for potent...

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Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity†

The human mitotic kinesin Eg5 represents a novel mitotic spindle target for cancer chemotherapy. We previously identified S-trityl-l-cysteine (STLC) and related analogues as selective potent inhibitors of Eg5. We herein report on the development of a series of 4,4,4-triphenylbutan-1-amine inhibitors derived from the STLC scaffold. This new generation systematically improves on potency: the most...

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

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منابع مشابه

Virtual Screening and ADMET studies to identify KSP inhibitors as anticancer therapeutics

Structure Optimization of Neuraminidase Inhibitors as Potential Anti-influenza (H1N1Inhibitors) Agents Using QSAR and Molecular Docking Studies

Structure Optimization of Neuraminidase Inhibitors as Potential Anti-influenza (H1N1Inhibitors) Agents Using QSAR and Molecular Docking Studies

Optimization of diaryl amine derivatives as kinesin spindle protein inhibitors.

Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity†

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