[HTML][HTML] Artificial intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors

AI Odugbemi, C Nyirenda, A Christoffels… - Computational and …, 2024 - Elsevier
Artificial Intelligence is transforming drug discovery, particularly in the hit identification phase
of therapeutic compounds. One tool that has been instrumental in this transformation is …

Enhancing Zn (II) recovery efficiency: Bi-divalent nickel–cobalt ferrite spinel NiXCo1-xFe2O4 as a Game-changing Adsorbent—an experimental and computational …

SF Rafie, N Abu-Zahra, R Sabetvand - Chemosphere, 2024 - Elsevier
This study presents a comprehensive investigation into Ni X Co 1-x Fe 2 O 4 (x= 0.5) spinel
nanoparticles synthesized through a one-pot hydrothermal method using Co (NO 3) 2. 6H 2 …

Tackling the Antimicrobial Resistance “Pandemic” with Machine Learning Tools: A Summary of Available Evidence

D Rusic, M Kumric, A Seselja Perisin, D Leskur, J Bukic… - Microorganisms, 2024 - mdpi.com
Antimicrobial resistance is recognised as one of the top threats healthcare is bound to face
in the future. There have been various attempts to preserve the efficacy of existing …

On the Scalability of GNNs for Molecular Graphs

M Sypetkowski, F Wenkel, F Poursafaei… - arXiv preprint arXiv …, 2024 - arxiv.org
Scaling deep learning models has been at the heart of recent revolutions in language
modelling and image generation. Practitioners have observed a strong relationship between …

Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies

K Chimatahalli Shanthakumar, PG Sridhara… - ACS …, 2024 - ACS Publications
This paper delves into the polymorphism of 2-[3-(trifluoromethyl) anilino] benzoic acid,
commonly referred to as flufenamic acid (FA), a pharmaceutical agent employed in treating …

Harmine acts as a quorum sensing inhibitor decreasing the virulence and antibiotic resistance of Pseudomonas aeruginosa

P Chen, J Qin, HK Su, L Du, Q Zeng - BMC Infectious Diseases, 2024 - Springer
Background As antimicrobial resistance (AMR) has become a global health crisis, new
strategies against AMR infection are urgently needed. Quorum sensing (QS), responsible for …

Targeted Screening of Curcumin Derivatives as Pancreatic Lipase Inhibitors Using Computer-Aided Drug Design

Y Jing, L Luo, Z Zeng, X Zhao, R Huang, C Song… - ACS …, 2024 - ACS Publications
Curcumin has demonstrated promising preclinical antiobesity effects, but its low
bioavailability makes it difficult to exert its full effect at a suitable dose. The objective of this …

From roots to codes: Applications of computer-aided drug discovery from medicinal plants

A Javid, A Fatima, M Hamad, M Ahmed - South African Journal of Botany, 2024 - Elsevier
Medicinal plants are enriched sources of drugs due to their chemically and functionally
diverse secondary metabolites. Conventional methods of screening these bioactive …

[HTML][HTML] Exploring the mechanisms of diazinon adsorption onto alpha and beta cyclodextrins through molecular dynamics simulations: Insights into environmentally …

MF Mojdehi, SF Rafie, N Abu-Zahra, O Saghatchian… - Results in …, 2024 - Elsevier
This study investigated the adsorption of Diazinon on α and β-Cyclodextrins (CDs) through
Molecular Dynamics Simulations. The entrance point variation in diazinon adsorption is …

[HTML][HTML] Groenlandicine enhances cisplatin sensitivity in cisplatin-resistant osteosarcoma cells through the BAX/Bcl-2/Caspase-9/Caspase-3 pathway

Z Zhao, Q Wu, Y Xu, Y Qin, R Pan, Q Meng… - Journal of Bone Oncology, 2024 - Elsevier
Groenlandicine is a protoberberine alkaloid isolated from Coptidis Rhizoma, a widely used
traditional Chinese medicine known for its various biological activities. This study aims to …