Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery

A Nayarisseri, R Khandelwal, P Tanwar… - Current drug …, 2021 - ingentaconnect.com
Artificial Intelligence revolutionizes the drug development process that can quickly identify
potential biologically active compounds from millions of candidate within a short period. The …

Indole/isatin‐containing hybrids as potential antibacterial agents

F Song, Z Li, Y Bian, X Huo, J Fang… - Archiv der …, 2020 - Wiley Online Library
The emergence and worldwide spread of drug‐resistant bacteria have already posed a
serious threat to human life, creating the urgent need to develop potent and novel …

[HTML][HTML] Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and …

A Khaldan, S Bouamrane, R El-mernissi… - Arabian Journal of …, 2024 - Elsevier
Diabetes mellitus is a chronic and non-infectious metabolic disorder caused by insufficient
insulin secretion. This study investigated a set of thirty-one 4-amino-1, 2, 4-triazole …

Control list of high-priority chemicals based on 5-HT-RI functionality and the human health interference effects selective CNN-GRU deep learning model

P Sun, W Zhao - Science of The Total Environment, 2024 - Elsevier
The antidepressant drug known as 5-HT reuptake inhibitor (5-HT-RI) was commonly
detected in biological tissues and result in significant adverse health effects. Homology …

Preliminary Insight of Pyrrolylated-Chalcones as New Anti-Methicillin-Resistant Staphylococcus aureus (Anti-MRSA) Agents

M Gunasekharan, TI Choi, Y Rukayadi… - Molecules, 2021 - mdpi.com
Bacterial infections are regarded as one of the leading causes of fatal morbidity and death in
patients infected with diseases. The ability of microorganisms, particularly methicillin …

Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD …

M Ouabane, K Zaki, H Zaki, A Guendouzi, A Sbai… - Computers in Biology …, 2024 - Elsevier
This study delves into the therapeutic efficacy of A. pyrethrum in addressing vitiligo, a
chronic inflammatory disorder known for inducing psychological distress and elevating …

Synthetic strategies, SAR studies, and computer modeling of indole 2 and 3-carboxamides as the strong enzyme inhibitors: a review

G Chehardoli, A Bahmani - Molecular Diversity, 2021 - Springer
Indole derivatives have been the focus of many researchers in the study of pharmaceutical
compounds for many years. Researchers have investigated the effect of carboxamide moiety …

In silico identification and validation of phenolic lipids as potential inhibitor against bacterial and viral strains

K Khatana, A Gupta, A Ghosal, P Dey… - Journal of …, 2024 - Taylor & Francis
The recurrence of coronavirus disease and bacterial resistant strains has drawn attention to
naturally occurring bioactive molecules that can demonstrate broad-spectrum efficacy …

4-(tert-butyl)-N, N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies

G Gurumallappa, J Jayashankar… - Current Chemistry …, 2021 - growingscience.com
Sulfonamides are a very good antibacterial agent that targets essential bacterial enzymes
specifically DNA gyrase. The objective of the present work was to investigate the molecular …

In silico drug design: development of new pyrimidine-based benzothiazole derivatives, selective for CDK2

R Kasmi, L Elmchichi, A El Aissouq… - Letters in drug …, 2021 - ingentaconnect.com
Background: Kinases are proteins that control many biological functions. They are involved
in cellular regulation, and many of them are deregulated in cancer proliferation. The …