Results 81 to 90 of about 55,819 (261)
Searching for Chymase Inhibitors among Chamomile Compounds Using a Computational-Based Approach
Biomolecules, 2018 Inhibitors of chymase have good potential to provide a novel therapeutic approach for the treatment of cardiovascular diseases. We used a computational approach based on pharmacophore modeling, docking, and molecular dynamics simulations to evaluate the ...
Amit Dubey +4 more
doaj +1 more source
A Hyperstable Miniprotein: Additive Effects of D- and L-Ala Substitutions [PDF]
, 2008 The effects of alanine substitutions in each helical segment of the structure, and Gly to D-Ala mutations at sites where glycines have positive phi angles in the Trp-cage miniprotein are reported.
Bipasha Barua +2 more
core +1 more source
Frontiers in PharmacologyThe pursuit of small molecule inhibitors targeting hexokinase 2 (HK2) has significantly captivated the field of cancer drug discovery. Nevertheless, the creation of selective inhibitors aimed at specific isoforms of hexokinase (HK) remains a formidable ...
Purbali Chakraborty +9 more
doaj +1 more source
Crystal structure of 1-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-4-nitro-1H-imidazole
Acta Crystallographica Section E, 2014 In the title molecule, C13H13N3O2, the planes of the benzene and imidazole rings form a dihedral angle of 7.72 (5)°. In the crystal, molecules are linked by weak C—H...N and C—H...O hydrogen bonds, forming layers parallel to (100).
Hayette Alliouche +4 more
doaj +1 more source
The pharmacophore kernel for virtual screening with support vector machines
, 2006 We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of ...
Mahé, Pierre +3 more
core +4 more sources
Similarity-based data mining in files of two-dimensional chemical structures using fingerprint measures of molecular resemblance [PDF]
, 2011 This paper reviews the use of measures of intermolecular similarity for processing databases of chemical structures, which play an important role in the discovery of new drugs by the pharmaceutical industry.
Willett, P.
core +1 more source
Animal Research and One Health, EarlyView.This review critically evaluates clotrimazole as a potential antifungal for finfish aquaculture, highlighting strong mechanistic and in vitro efficacy against aquatic mycoses alongside major gaps in in vivo evidence, toxicokinetics, residue safety, and environmental risk, outlining priorities for responsible therapeutic development and regulatory ...
Arya Sen +2 more
wiley +1 more source
DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores
Molecules, 2017 Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing.
Marta M. Stepniewska-Dziubinska +2 more
doaj +1 more source
Alkaloids from the Sponge Stylissa carteri Present Prospective Scaffolds for the Inhibition of Human Immunodeficiency Virus 1 (HIV-1). [PDF]
, 2016 The sponge Stylissa carteri is known to produce a number of secondary metabolites displaying anti-fouling, anti-inflammatory, and anti-cancer activity. However, the anti-viral potential of metabolites produced by S.
Bader, Theresa Maria +7 more
core +2 more sources
Animal Research and One Health, EarlyView.Dietary A. truncatum leaf extract is absorbed and improves laying performance in aged hens by enhancing systemic antioxidant capacity and modulating the gut microbiota. ABSTRACT The demand for natural feed additives is considerably increasing in the antibiotic‐free feed era.
Kailong Qin +6 more
wiley +1 more source