Design and predict the potential of imidazole-based organic dyes in dye-sensitized solar cells using fingerprint machine learning and supported by a web application

MM Elsenety - Scientific Reports, 2024 - nature.com
This scientific paper presents a novel approach to explore and predict the potential of
imidazole-based organic dyes for use in Dye-Sensitized Solar Cells (DSSCs) using a …

Non-steroidal anti-inflammatory drugs ketorolac and etodolac can augment the treatment against pneumococcal meningitis by targeting penicillin-binding proteins

S Basu, R Varghese, R Debroy, S Ramaiah… - Microbial …, 2022 - Elsevier
Background Streptococcus pneumoniae is the principal etiological agent of acute bacterial
meningitis (ABM) which has fatal outcome in children and elderly. Due to poor blood-brain …

Pd and photoredox dual catalysis assisted decarboxylative ortho-benzoylation of N-phenyl-7-azaindoles

S Rajput, R Kaur, N Jain - Organic & Biomolecular Chemistry, 2022 - pubs.rsc.org
The directing group assisted decarboxylative ortho-benzoylation of N-aryl-7-azaindoles with
α-keto acids has been achieved by synergistic visible light promoted photoredox and …

Exploring the anti-colon cancer potential of Polygonum minus: Integrating in vitro and in silico studies

Z Yang, Z Yang, MZA Bakar, X Deng - Food Bioscience, 2025 - Elsevier
Polygonum minus Huds (PM), commonly known as “laksa leaves”, is a valuable aromatic
plant used in food and traditional medicine, particularly in Southeast Asia. This study aimed …

[HTML][HTML] Computational studies on searching potential phytochemicals against DNA polymerase activity of the monkeypox virus

S Vardhan, SK Sahoo - Journal of Traditional and Complementary …, 2023 - Elsevier
Objectives The outbreak of monkeypox virus (MPXV) is an emerging epidemic of medical
concern with 65353 confirmed cases of infection and a fatality of 115 worldwide. Since May …

Chalcone-based dipolar cycloaddition of novel heteroaromatic compounds: Their anticancer examination

M Kınalı, S Çol, CÇ Çoban, M Türk, G Aydın… - Journal of Molecular …, 2023 - Elsevier
In this study, new chalcone-isoxazole-based hybrid derivatives (12, 13, 18, and 21) and
chalcone-triazole hybrid molecules (26) were synthesized using the click chemistry …

N-acylhydrazone derivative modulates cell cycle regulators promoting mitosis arrest and apoptosis in estrogen positive MCF-7 breast cancer cells

ML Melo, R Fonseca, F Pauli, B Zavan… - Toxicology in Vitro, 2023 - Elsevier
Breast cancer is the leading cause of cancer death among women worldwide. About 75% of
all diagnosed cases are hormone-positive, which are treated with hormone therapy …

Multifaceted computational profiling of thymol and geraniol against the human proteome for bio-repellent alternatives: Toxicity predictions, degradation analysis, and …

AS Setlur, C Karunakaran, V Panhalkar, S Sharma… - Acta Tropica, 2024 - Elsevier
With growing interest in natural compounds as alternative mosquito repellents, assessing
the toxicity and structure of potential repellent naturals like thymol (monoterpene phenol) …

A new molecular structure and computational analyses: DFT Studies, NLO Properties, ADMET predictions, biological targets, and docking experiments

S Şahin - Polycyclic Aromatic Compounds, 2024 - Taylor & Francis
In this study, synthesis, characterization, optical, and in silico medicinal properties of a Schiff
base compound, 4-((4, 5-difluoro-2-hydroxybenzylidene) amino)-1, 5-dimethyl-2-phenyl-2, 3 …

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules

X Yin, X Wang, Y Li, J Wang, Y Wang… - Journal of Chemical …, 2023 - ACS Publications
Target identification and bioactivity prediction are critical steps in the drug discovery
process. Here we introduce CODD-Pred (COmprehensive Drug Design Predictor), an online …