Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery

HM Patel, MN Noolvi, P Sharma, V Jaiswal… - Medicinal chemistry …, 2014 - Springer
Drug design is a process which is driven by technological breakthroughs implying advanced
experimental and computational methods. Nowadays, the techniques or the drug design …

Current data regarding the structure-toxicity relationship of boron-containing compounds

ED Farfán-García, NT Castillo-Mendieta… - Toxicology letters, 2016 - Elsevier
Boron is ubiquitous in nature, being an essential element of diverse cells. As a result,
humans have had contact with boron containing compounds (BCCs) for a long time. During …

Has molecular docking ever brought us a medicine

MA Phillips, MA Stewart, DL Woodling… - Molecular docking, 2018 - books.google.com
Molecular docking has been developed and improving for many years, but its ability to bring
a medicine to the drug market effectively is still generally questioned. In this chapter, we …

An in silico exploration of the interaction mechanism of pyrazolo [1, 5-a] pyrimidine type CDK2 inhibitors

Y Li, W Gao, F Li, J Wang, J Zhang, Y Yang… - Molecular …, 2013 - pubs.rsc.org
CDK2, which interacts with cyclin A and cyclin E, is an important member of the CDK family.
Having been proved to be associated with many diseases for its vital role in cell cycle, CDK2 …

Molecular modeling study for the design of novel peroxisome proliferator-activated receptor gamma agonists using 3D-QSAR and molecular docking

Y Jian, Y He, J Yang, W Han, X Zhai, Y Zhao… - International journal of …, 2018 - mdpi.com
Type 2 diabetes is becoming a global pandemic disease. As an important target for the
generation and development of diabetes mellitus, peroxisome proliferator-activated receptor …

A multi-target drug designing for BTK, MMP9, proteasome and TAK1 for the clinical treatment of mantle cell lymphoma

S Qureshi, R Khandelwal, M Madhavi… - Current Topics in …, 2021 - ingentaconnect.com
Background: Mantle cell lymphoma (MCL) is a type of non-Hodgkin lymphoma characterized
by the mutation and overexpression of the cyclin D1 protein by the reciprocal chromosomal …

Identify of promising isoquinolone JNK1 inhibitors by combined application of 3D-QSAR, molecular docking and molecular dynamics simulation approaches

J Wang, W Chen, H Zhong, Y Luo, L Zhang… - Journal of Molecular …, 2021 - Elsevier
JNK1 has been suggested to play a key mediator in metabolic disorders, especially been
considered to be a drug target for treatment of type-2 diabetes in recent years. Therefore …

Design of novel isoxazole derivatives as tubulin inhibitors using computer-aided techniques: QSAR modeling, in silico ADMETox, molecular docking, molecular …

Y Moukhliss, Y Koubi, I Zafar, M Alaqarbeh… - Journal of …, 2024 - Taylor & Francis
In the current work, computational methods were used to investigate new isoxazole
derivatives that could be used as tubulin inhibitors. The study aims to develop a reliable …

3D‐QSAR, molecular docking and Molecular Dynamics analysis of 1, 2, 3, 4‐Tetrahydroquinoxalines as BRD4/BD2 inhibitors

N Yu, W Xuan Quan, J Li Li, M Shu, R Wang… - …, 2022 - Wiley Online Library
BRD4 plays an indispensable role in cell cycle regulation, affecting processes such as cell
proliferation, apoptosis and transcription. In this article, a three‐dimensional quantitative …

Molecular docking and molecular dynamics studies on the interactions of hydroxylated polybrominated diphenyl ethers to estrogen receptor alpha

Q Lu, Z Cai, J Fu, S Luo, C Liu, X Li, D Zhao - … and environmental safety, 2014 - Elsevier
Environmental estrogens have attracted great concerns. Recent studies have indicated that
some hydroxylated polybrominated diphenyl ethers (HO-PBDEs) can interact with estrogen …