Computer-aided drug design in epigenetics
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
Natural proline-rich cyclopolypeptides from marine organisms: Chemistry, synthetic methodologies and biological status
Peptides have gained increased interest as therapeutics during recent years. More than 60
peptide drugs have reached the market for the benefit of patients and several hundreds of …
peptide drugs have reached the market for the benefit of patients and several hundreds of …
Design and molecular dynamic investigations of 7, 8-dihydroxyflavone derivatives as potential neuroprotective agents against alpha-synuclein
Parkinson's disease (PD) is the second most common neurodegenerative disorder caused
due to loss of dopaminergic neurons in substantia nigra pars compacta, which occurs the …
due to loss of dopaminergic neurons in substantia nigra pars compacta, which occurs the …
Computational Chemistry in Predictive Toxicology: status quo et quo vadis?
J Kostal - Advances in molecular toxicology, 2016 - Elsevier
This chapter outlines state-of-the art computational chemistry techniques that can be used to
develop mechanistic descriptors for predictive models. For the reader to gain appreciation …
develop mechanistic descriptors for predictive models. For the reader to gain appreciation …
QSAR studies of the antioxidant activity of anthocyanins
PR Duchowicz, NA Szewczuk, AB Pomilio - Journal of food science and …, 2019 - Springer
Through experimental information available from antioxidant assays of seventeen
anthocyanins, and six common anthocyanidins, quantitative structure–activity relationships …
anthocyanins, and six common anthocyanidins, quantitative structure–activity relationships …
Novel QSPR modeling of stability constants of metal-thiosemicarbazone complexes by hybrid multivariate technique: GA-MLR, GA-SVR and GA-ANN
The quantitative structural property relationship (QSPR) models of the logβ 11 stability
constants of M: L complexes of the structurally diverse thiosemicarbazones and several …
constants of M: L complexes of the structurally diverse thiosemicarbazones and several …
A novel model for prediction of stability constants of the thiosemicarbazone ligands with different types of toxic heavy metal ions using structural parameters and …
MH Keshavarz, Z Shirazi, A Barghahi… - … Science and Pollution …, 2022 - Springer
A novel model is presented for reliable estimation of the stability constants of the
thiosemicarbazone ligands with different types of toxic heavy metal ions (log β 11) in an …
thiosemicarbazone ligands with different types of toxic heavy metal ions (log β 11) in an …
Medicinal Chemistry Meets Electrochemistry: Redox Potential in the Role of Endpoint or Molecular Descriptor in QSAR/QSPR
K Nesměrák - Mini Reviews in Medicinal Chemistry, 2020 - ingentaconnect.com
Many biochemical reactions are based on redox reactions. Therefore, the redox potential of
a chemical compound may be related to its therapeutic or physiological effects. The study of …
a chemical compound may be related to its therapeutic or physiological effects. The study of …
In silico antiprotozoal evaluation of 1, 4-naphthoquinone derivatives against chagas and leishmaniasis diseases using QSAR, molecular docking, and ADME …
LS Prieto Cárdenas, KA Arias Soler… - Pharmaceuticals, 2022 - mdpi.com
Chagas and leishmaniasis are two neglected diseases considered as public health
problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for …
problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for …
Forensic Feed Strategy: Incorporation of Multivariate and Instrumental Analyses for Authentication of Fish Feed Sources
This study authenticated fish feed sources and determined lard adulteration using dataset
pre-processing, principal component analysis (PCA), discriminant analysis (DA) and partial …
pre-processing, principal component analysis (PCA), discriminant analysis (DA) and partial …