Computational approaches for drug discovery

CL Hung, CC Chen - Drug development research, 2014 - Wiley Online Library
Abstract Preclinical Research Cellular proteins are the mediators of multiple organism
functions being involved in physiological mechanisms and disease. By discovering lead …

Recent advances in fragment-based QSAR and multi-dimensional QSAR methods

KZ Myint, XQ Xie - International journal of molecular sciences, 2010 - mdpi.com
This paper provides an overview of recently developed two dimensional (2D) fragment-
based QSAR methods as well as other multi-dimensional approaches. In particular, we …

Cryo-EM structures reveal distinct mechanisms of inhibition of the human multidrug transporter ABCB1

K Nosol, K Romane, RN Irobalieva… - Proceedings of the …, 2020 - National Acad Sciences
ABCB1 detoxifies cells by exporting diverse xenobiotic compounds, thereby limiting drug
disposition and contributing to multidrug resistance in cancer cells. Multiple small-molecule …

[HTML][HTML] Structural basis of drug recognition by the multidrug transporter ABCG2

J Kowal, D Ni, SM Jackson, I Manolaridis… - Journal of molecular …, 2021 - Elsevier
ABCG2 is an ATP-binding cassette (ABC) transporter whose function affects the
pharmacokinetics of drugs and contributes to multidrug resistance of cancer cells. While its …

A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields

F Broccatelli, E Carosati, A Neri, M Frosini… - Journal of medicinal …, 2011 - ACS Publications
P-glycoprotein (Pgp or ABCB1) is an ABC transporter protein involved in intestinal
absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a …

Discovery of encequidar, first-in-class intestine specific P-glycoprotein inhibitor

MP Smolinski, S Urgaonkar, L Pitzonka… - Journal of Medicinal …, 2021 - ACS Publications
Many chemotherapeutics, such as paclitaxel, are administered intravenously as they suffer
from poor oral bioavailability, partly because of efflux mechanism of P-glycoprotein in the …

[HTML][HTML] Discovery of pyridoquinoxaline-based new P-gp inhibitors as coadjutant against Multi Drug Resistance in cancer

R Ibba, S Sestito, FA Ambrosio, E Marchese… - European Journal of …, 2024 - Elsevier
Multi-drug resistance (MDR) is a serious challenge in contemporary clinical practice and is
mostly responsible for the failure of cancer medication therapies. Several experimental …

Reversal of P-gp and BCRP-mediated MDR by tariquidar derivatives

XQ Li, L Wang, Y Lei, T Hu, FL Zhang, CH Cho… - European journal of …, 2015 - Elsevier
With an aim to generate non-toxic, specific and highly potent multidrug resistance (MDR)
modulators, a novel series of anthranilic acid amide-substituted tariquidar derivatives were …

Electrochemical chemoselective hydroxyl group transformation: anthranilic acyl modification of tyrosine bioconjugations

S You, R Wang, C Ma, C Lu, G Yang, L Liu… - Organic Chemistry …, 2023 - pubs.rsc.org
Herein, we report an electrochemically promoted chemoselective hydroxyl group
transformation for accessing tyrosine-containing biomolecules with valuable anthranilic acid …

Discovery and development of Factor Xa inhibitors (2015–2022)

W Zheng, X Dai, B Xu, W Tian, J Shi - Frontiers in Pharmacology, 2023 - frontiersin.org
As a pathological coagulation process, thrombus can lead to many serious diseases,
including ischemic stroke, acute myocardial infarction (AMI), acute coronary syndrome …