Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)
S Liu, R Fu, LH Zhou, SP Chen - PLoS One, 2012 - journals.plos.org
Background In order to identify novel chemical classes of β-secretase (BACE-1) inhibitors,
an alternative scoring protocol, Principal Component Analysis (PCA), was proposed to …
an alternative scoring protocol, Principal Component Analysis (PCA), was proposed to …
Understanding the Molecular Determinant of Reversible Human Monoamine Oxidase B Inhibitors Containing 2H-Chromen-2-One Core: Structure-Based and Ligand …
M Mladenovic, A Patsilinakos, A Pirolli… - Journal of chemical …, 2017 - ACS Publications
Monoamine oxidase B (MAO B) catalyzes the oxidative deamination of aryalkylamines
neurotransmitters with concomitant reduction of oxygen to hydrogen peroxide …
neurotransmitters with concomitant reduction of oxygen to hydrogen peroxide …
Discovery of natural 15-LOX small molecule inhibitors from Chinese herbal medicine using virtual Screening, biological evaluation and molecular dynamics studies
Y Li, Y Zhang, X Wu, Y Gao, J Guo, Y Tian, Z Lin… - Bioorganic …, 2021 - Elsevier
Chinese herbal medicines (CHM) are frequently used to treat different types of inflammatory
diseases and 15-Lipoxygenase (15-LOX) is a critical target enzyme for treating various …
diseases and 15-Lipoxygenase (15-LOX) is a critical target enzyme for treating various …
Enhancing the sensitivity of pharmacophore-based virtual screening by incorporating customized ZBG features: a case study using histone deacetylase 8
X Hou, J Du, R Liu, Y Zhou, M Li, W Xu… - Journal of Chemical …, 2015 - ACS Publications
As key regulators of epigenetic regulation, human histone deacetylases (HDACs) have been
identified as drug targets for the treatment of several cancers. The proper recognition of zinc …
identified as drug targets for the treatment of several cancers. The proper recognition of zinc …
In silico prediction of prostaglandin D2 synthase inhibitors from herbal constituents for the treatment of hair loss
Ethnopharmacological relevance Many herbal topical formulations have been marketed
worldwide to prevent hair loss or promote hair growth. Certain in vivo studies have shown …
worldwide to prevent hair loss or promote hair growth. Certain in vivo studies have shown …
Ursolic acid and carvacrol may be potential inhibitors of dormancy protein small heat shock protein16.3 of Mycobacterium tuberculosis
Small heat shock protein16. 3 (sHSP16. 3) is a crucial protein for survival of Mycobacterium
tuberculosis (MTB) in its host. Besides, this protein acts as a molecular chaperone during …
tuberculosis (MTB) in its host. Besides, this protein acts as a molecular chaperone during …
Predicting the potential mechanism of radix chimonanthi pracecocis in treating osteoarthritis by network pharmacology analysis combined with experimental validation
X Zhang, D Wu, L Zhang, H Zhang, L Yang… - Journal of …, 2024 - Elsevier
Abstract Ethnopharmacological relevance Radix Chimonanthi Pracecocis (RCP), also
known as Tiekuaizi, widely used by the Miao community in Guizhou, exhibits diverse …
known as Tiekuaizi, widely used by the Miao community in Guizhou, exhibits diverse …
Evaluation of the biointeraction of colorant flavazin with human serum albumin: insights from multiple spectroscopic studies, in silico docking and molecular dynamics …
W Peng, F Ding, YT Jiang, Y Sun, YK Peng - Food & function, 2014 - pubs.rsc.org
Azo compounds are the largest chemical class of agents frequently used as colorants in a
variety of consumer goods and farm produce; therefore, they may become a hazard to public …
variety of consumer goods and farm produce; therefore, they may become a hazard to public …
Identifying novel selective PPO inhibitors through structure-based virtual screening and bio-evaluation
SS Zhao, Y Wang, L Tang, B Guo, L Wang, JQ Zhang… - RSC …, 2023 - pubs.rsc.org
Protoporphyrinogen oxidase (PPO) is a key enzyme in chlorophyll and heme biosynthesis,
and the development of its inhibitors is of great importance both in the pharmaceutical and …
and the development of its inhibitors is of great importance both in the pharmaceutical and …
P2Y12 antagonists: Approved drugs, potential naturally isolated and synthesised compounds, and related in-silico studies
P2Y 12 is a platelet surface protein which is responsible for the amplification of P2Y 1
response. It plays a crucial role in platelet aggregation and thrombus formation through an …
response. It plays a crucial role in platelet aggregation and thrombus formation through an …