Computer-aided drug design in epigenetics

W Lu, R Zhang, H Jiang, H Zhang, C Luo - Frontiers in chemistry, 2018 - frontiersin.org
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
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

WY Fang, R Dahiya, HL Qin, R Mourya, S Maharaj - Marine drugs, 2016 - mdpi.com
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 …

Design and molecular dynamic investigations of 7, 8-dihydroxyflavone derivatives as potential neuroprotective agents against alpha-synuclein

T Mohankumar, V Chandramohan, HS Lalithamba… - Scientific reports, 2020 - nature.com
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 …

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 …

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 …

Novel QSPR modeling of stability constants of metal-thiosemicarbazone complexes by hybrid multivariate technique: GA-MLR, GA-SVR and GA-ANN

NM Quang, TX Mau, NTA Nhung, TNM An… - Journal of Molecular …, 2019 - Elsevier
The quantitative structural property relationship (QSPR) models of the logβ 11 stability
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 …

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 …

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 …

Forensic Feed Strategy: Incorporation of Multivariate and Instrumental Analyses for Authentication of Fish Feed Sources

MHH Idris, MSA Sani, AM Hashim… - Journal of Halal …, 2022 - journals.hh-publisher.com
This study authenticated fish feed sources and determined lard adulteration using dataset
pre-processing, principal component analysis (PCA), discriminant analysis (DA) and partial …