Chemical-specific parameters are either measured in vitro or estimated using quantitative structure-activity relationship (QSAR) models. The existing body of QSAR work relies on extracting a set of descriptors or fingerprints, subset selection, and t...
Breast cancer ranks as the second leading cause of death among women, but early screening and self-awareness can help prevent it. Hormone therapy drugs that target estrogen levels offer potential treatments. However, conventional drug discovery entai...
Journal of biomolecular structure & dynamics
Jul 26, 2023
Androgen receptor (AR), a steroid receptor, plays a pivotal role in the pathogenesis of prostate cancer (PCa). AR controls the transcription of genes that help cells avoid apoptosis and proliferate, thereby contributing to the development of PCa. Und...
Journal of biomolecular structure & dynamics
Jul 24, 2023
Flavonoids, especially their inhibitory effect on DPP-IV activity, have been widely recognized for their antidiabetic effects. However, the variety of natural flavonoid derivatives is very rich, and even subtle structural differences can lead to seve...
PD-L1 is a key immunotarget involved in binding to its receptor PD-1. PD-L1/PD-1 interface blocking using antibodies (or small molecules) is the central area of interest for tumor suppression in various cancers. Blocking the PD-L1/PD-1 pathway in the...
Parkinson's disease is characterized by a multifactorial nature that is linked to different pathways. Among them, the abnormal deposition and accumulation of α-synuclein fibrils is considered a neuropathological hallmark of Parkinson's disease. Sever...
Journal of biomolecular structure & dynamics
Jul 16, 2023
The latest variant of coronavirus is omicron. The World Health Organization (WHO) designated variation 'B.1.1.529' named omicron as a variant of concern (VOC) on 26 November 2021. By September 2020, it will have infected over 16 million patients and ...
The role of NLRP3 inflammasome in innate immunity is newly recognized. The NLRP3 protein is a family of nucleotide-binding and oligomerization domain-like receptors as well as a pyrin domain-containing protein. It has been shown that NLRP3 may contri...
Read-across is an in silico method applied in chemical risk assessment for data-poor chemicals. The read-across outcomes for repeated-dose toxicity end points include the no-observed-adverse-effect level (NOAEL) and estimated uncertainty for a partic...
Journal of computer-aided molecular design
Jun 29, 2023
Drug candidates identified by the pharmaceutical industry typically have unique structural characteristics to ensure they interact strongly and specifically with their biological targets. Identifying these characteristics is a key challenge for devel...