Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery
Drug design is a process which is driven by technological breakthroughs implying advanced
experimental and computational methods. Nowadays, the techniques or the drug design …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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
Environmental estrogens have attracted great concerns. Recent studies have indicated that
some hydroxylated polybrominated diphenyl ethers (HO-PBDEs) can interact with estrogen …
some hydroxylated polybrominated diphenyl ethers (HO-PBDEs) can interact with estrogen …