Quasi-SMILES as a basis for the development of QSPR models to predict the CO2 capture capacity of deep eutectic solvents using correlation intensity index and …
The interpretation of the CO 2 capture capacity of the deep eutectic solvents (DESs) as a
mathematical function of (i) hydrogen bond acceptor (HBA);(ii) hydrogen bond donor …
mathematical function of (i) hydrogen bond acceptor (HBA);(ii) hydrogen bond donor …
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based …
Abstract α-Amylase (EC. 3.2. 1.1) is a ubiquitous digestive endoamylase. The abrupt rise in
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
Prediction of second-order rate constants of the sulfate radical anion with aromatic contaminants using the Monte Carlo technique
It has been proved that the removal of aromatic contaminants from the environment with
sulfate radical anion (SO4˙−)-based advanced oxidation technology is an effective method …
sulfate radical anion (SO4˙−)-based advanced oxidation technology is an effective method …
CORAL: probing the structural requirements for α-amylase inhibition activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives based on QSAR with …
The present study aims to examine the structural requirements governing α-amylase
inhibitory activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives and their …
inhibitory activity of 5-(3-arylallylidene)-2-(arylimino) thiazolidin-4-one derivatives and their …
Fragments of local symmetry in a sequence of amino acids: Does one can use for QSPR/QSAR of peptides?
Most of the protein interactions rely on small domains binding to short peptides. However,
neither the number of potential interactions mediated by each domain nor the degree of …
neither the number of potential interactions mediated by each domain nor the degree of …
Monte Carlo Optimization Method Based QSAR Modeling of Placental Barrier Permeability
P Vukomanović, M Stefanović, JM Stevanović… - Pharmaceutical …, 2024 - Springer
Purpose In order to ensure that drug administration is safe during pregnancy, it is crucial to
have the possibility to predict the placental permeability of drugs in humans. The …
have the possibility to predict the placental permeability of drugs in humans. The …
QSAR study of tetrahydropteridin derivatives as polo-like kinase 1 (PLK1) Inhibitors with molecular docking and dynamics study
Garima, S Sharma, J Sindhu… - SAR and QSAR in …, 2023 - Taylor & Francis
ABSTRACT PLK1 is the key target for dealing with different cancer because it plays an
important role in cell proliferation. According to the regulation of OECD, a QSAR model was …
important role in cell proliferation. According to the regulation of OECD, a QSAR model was …
Thiazolidinedione–triazole conjugates: design, synthesis and probing of the α-amylase inhibitory potential
Aim: The primary objective of this investigation was the synthesis, spectral interpretation and
evaluation of the α-amylase inhibition of rationally designed thiazolidinedione–triazole …
evaluation of the α-amylase inhibition of rationally designed thiazolidinedione–triazole …
QSAR analysis for pyrimidine and pyridine derivatives as RIPK2 (receptor interacting protein kinase 2) inhibitors
S Sharma, J Sindhu, P Kumar - Journal of the Indian Chemical Society, 2023 - Elsevier
Receptor-interacting protein kinase 2 (RIPK2) is a serine/threonine kinase that contains
seven members in its family. RIPK2 inhibitors are used for the treatment of inflammatory …
seven members in its family. RIPK2 inhibitors are used for the treatment of inflammatory …
CORAL: Predictions of Quality of Rice Based on Retention Index Using a Combination of Correlation Intensity Index and Consensus Modelling
The purpose of this study is to utilize the Monte Carlo technique of CORAL software for
establishing a quantitative structure-retention relationship (QSRR) for the retention indices of …
establishing a quantitative structure-retention relationship (QSRR) for the retention indices of …