Targeting MDM2-p53 interaction for cancer therapy: are we there yet?

S Nag, X Zhang, KS Srivenugopal… - Current medicinal …, 2014 - ingentaconnect.com
Inactivation of the tumor suppressor p53 and/or overexpression of the oncogene MDM2
frequently occur in human cancers, and are associated with poor prognosis, advanced forms …

CH–π hydrogen bonds in biological macromolecules

M Nishio, Y Umezawa, J Fantini, MS Weiss… - Physical Chemistry …, 2014 - pubs.rsc.org
This is a sequel to the previous Perspective “The CH–π hydrogen bond in chemistry.
Conformation, supramolecules, optical resolution and interactions involving carbohydrates” …

Understanding the molecular mechanism of umami recognition by T1R1-T1R3 using molecular dynamics simulations

H Liu, LT Da, Y Liu - Biochemical and biophysical research …, 2019 - Elsevier
Abstract Taste receptor T1R1-T1R3 can be activated by binding to several natural ligands,
eg, l-glutamate and 5′-ribonucleotides etc., thereby stimulating the umami taste. The …

[HTML][HTML] Molecular dynamic simulation insights into the normal state and restoration of p53 function

T Fu, H Min, Y Xu, J Chen, G Li - International Journal of Molecular …, 2012 - mdpi.com
As a tumor suppressor protein, p53 plays a crucial role in the cell cycle and in cancer
prevention. Almost 50 percent of all human malignant tumors are closely related to a …

Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction

AQK Oyedele, TI Adelusi, AT Ogunlana… - Journal of Molecular …, 2022 - Springer
In the vast majority of malignancies, the p53 tumor suppressor pathway is compromised. In
some cancer cells, high levels of MDM2 polyubiquitinate p53 and mark it for destruction …

A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings

J Chen, J Wang, W Zhu, G Li - Journal of computer-aided molecular design, 2013 - Springer
Molecular dynamics (MD) simulations followed by principal component analysis were
performed to study the conformational change of MDM2 induced by p53 and two inhibitor …

[HTML][HTML] Investigating the impact of Asp181 point mutations on interactions between PTP1B and phosphotyrosine substrate

M Liu, L Wang, X Sun, X Zhao - Scientific reports, 2014 - nature.com
Protein tyrosine phosphatase 1B (PTP1B) is a key negative regulator of insulin and leptin
signaling, which suggests that it is an attractive therapeutic target in type II diabetes and …

[HTML][HTML] Probing origin of binding difference of inhibitors to MDM2 and MDMX by polarizable molecular dynamics simulation and QM/MM-GBSA calculation

J Chen, J Wang, Q Zhang, K Chen, W Zhu - Scientific Reports, 2015 - nature.com
Binding abilities of current inhibitors to MDMX are weaker than to MDM2. Polarizable
molecular dynamics simulations (MD) followed by Quantum mechanics/molecular …

Molecular dynamics studies on the enzalutamide resistance mechanisms induced by androgen receptor mutations

H Liu, L Wang, J Tian, J Li, H Liu - Journal of Cellular …, 2017 - Wiley Online Library
The second‐generation antiandrogen enzalutamide, targeting androgen receptor (AR), was
approved to treat castration resistant prostate cancer (CRPC) in 2012. Its resistance was …

Targeting p53-MDM2 interactions to identify small molecule inhibitors for cancer therapy: beyond “Failure to rescue”

PO Chukwuemeka, HI Umar, O Iwaloye… - Journal of …, 2022 - Taylor & Francis
At present, disrupting p53-MDM2 interactions through small molecule ligands is a promising
approach to safe treatment and management of human cancer. Tumor cells unlike the …