MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5

J Sebastian, D Raghav, K Rathinasamy - Molecular Diversity, 2023 - Springer
We discovered tolvaptan as a new Eg5 inhibitor using molecular dynamics simulation-based
virtual screening. The Eg5-monastrol, Eg5-ispinesib, and Eg5-STLC complexes with …

Design and biological evaluation of novel tubulin inhibitors as antimitotic agents using a pharmacophore binding model with tubulin

DY Kim, KH Kim, ND Kim, KY Lee, CK Han… - Journal of medicinal …, 2006 - ACS Publications
Although the structure has been elucidated for the binding of colchicine and podophyllotoxin
as potent destabilizer for microtubule formation, very little is known about MDL-27048, a …

Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A–Insight into Specific Modifications to Design Novel Drugs to …

R Lalitha, P Kumar R… - … Computer-Aided Drug …, 2016 - benthamdirect.com
Background: Mutant actins D157E and R183A-D184A are reported to resist the anticancer
drug Latrunculin A (LAT); though identified, the mechanism of resistance is not clearly …

Structural basis of tolvaptan binding to the vasopressin V2 receptor

H Liu, H Zhong, Y Zhang, H Xue, Z Zhang… - Acta Pharmacologica …, 2024 - nature.com
The vasopressin V2 receptor (V2R) is a validated therapeutic target for autosomal dominant
polycystic kidney disease (ADPKD), with tolvaptan being the first FDA-approved antagonist …

Mechanisms of tolvaptan-induced toxicity in HepG2 cells

Y Wu, FA Beland, S Chen, F Liu, L Guo… - Biochemical …, 2015 - Elsevier
Tolvaptan, a vasopressin receptor 2 antagonist used to treat hyponatremia, has recently
been reported to be associated with an increased risk of liver injury. In this study, we …

Discovery of novel tubulin inhibitors targeting taxanes site by virtual screening, molecular dynamic simulation, and biological evaluation

H Zhang, J Mao, YL Yang, CT Liu… - Journal of Cellular …, 2021 - Wiley Online Library
Microtubules play crucial role in process of mitosis and cell proliferation, which have been
considered as attractive drug targets for anticancer therapy. The aim of this study was to …

In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening

F Hadizadeh, R Ghodsi, S Mirzaei… - … Methods in Medicine, 2022 - Wiley Online Library
Microtubules play a critical role in mitosis and cell division and are regarded as an excellent
target for anticancer therapy. Although microtubule‐targeting agents have been widely used …

Identification of novel and potent small-molecule inhibitors of tubulin with antitumor activities by virtual screening and biological evaluations

G Liu, Y Jiao, C Huang, P Chang - Journal of Computer-Aided Molecular …, 2019 - Springer
Microtubules (made up of α and β-tubulin subunits) play an essential role in the process of
mitosis and cell proliferation, thus making them an ideal target for anticancer drugs …

In-Silico Identification of Novel Pharmacological Synergisms: The Trabectedin Case

L Mannarino, N Ravasio, M D'Incalci… - International Journal of …, 2024 - mdpi.com
The in-silico strategy of identifying novel uses for already existing drugs, known as drug
repositioning, has enhanced drug discovery. Previous studies have shown a positive …

Structure-based virtual screening of novel tubulin inhibitors and their characterization as anti-mitotic agents

ND Kim, ES Park, YH Kim, SK Moon, SS Lee… - Bioorganic & medicinal …, 2010 - Elsevier
Microtubule cytoskeletons are involved in many essential functions throughout the life cycle
of cells, including transport of materials into cells, cell movement, and proper progression of …