Computer-aided drug design and drug discovery: a prospective analysis

SK Niazi, Z Mariam - Pharmaceuticals, 2023 - mdpi.com
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …

Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

PC Agu, CA Afiukwa, OU Orji, EM Ezeh, IH Ofoke… - Scientific Reports, 2023 - nature.com
Molecular docking is a computational technique that predicts the binding affinity of ligands to
receptor proteins. Although it has potential uses in nutraceutical research, it has developed …

[HTML][HTML] Phytochemicals in drug discovery—A confluence of tradition and innovation

P Chihomvu, A Ganesan, S Gibbons… - International Journal of …, 2024 - mdpi.com
Phytochemicals have a long and successful history in drug discovery. With recent
advancements in analytical techniques and methodologies, discovering bioactive leads from …

An overview of the potential medicinal and pharmaceutical properties of Ru (II)/(III) complexes

A Skoczynska, A Lewinski, M Pokora, P Paneth… - International Journal of …, 2023 - mdpi.com
This review examines the existing knowledge about Ru (II)/(III) ion complexes with a
potential application in medicine or pharmacy, which may offer greater potential in cancer …

Advancing vaccine development against Opisthorchis viverrini: A synergistic integration of omics technologies and advanced computational tools

A Kafle, SC Ojha - Frontiers in Pharmacology, 2024 - frontiersin.org
The liver fluke O. viverrini (Opisthorchis viverrini), a neglected tropical disease (NTD),
endemic to the Great Mekong Subregion (GMS), mainly afflicts the northeastern region of …

Docking Studies on Biomolecules from Marine Microalga Skeletonema costatum Against Hemolysin Protein of Bioluminescence Disease-Causing Vibrio harveyi

K Sivakumar, S Kannappan, B Vijayakumar - Current Microbiology, 2023 - Springer
Grow-out and hatchery units of shrimps are being impacted by disease-causing bacterial
pathogens and predominantly marine Vibrios. The use of chemicals for governing bacterial …

Impacts of Biosynthesized Manganese Dioxide Nanoparticles on Antioxidant Capacity, Hematological Parameters, and Antioxidant Protein Docking in Broilers

ES Helbawi, SA Abd El-Latif, MA Toson, A Banach… - ACS …, 2024 - ACS Publications
Using green tomato extract, a green approach was used to synthesize manganese oxide
nanoparticles (MnO2NPs). The synthesis of MnO2NPs was (20.93–36.85 nm) confirmed by …

Advancements and Perspectives in Folate‐Based Anticancer Drugs: Bridging Quantum and Classical Mechanics in Folate Receptor Research

AJ Josiah, KK Govender, PP Govender… - Advanced Theory …, 2024 - Wiley Online Library
This review highlights the role of computational chemistry, specifically quantum and
molecular mechanics, in the development of folate‐based anticancer drugs. Folate receptors …

Novel drug design and repurposing: An opportunity to improve translational research in cardiovascular diseases?

JS Rodríguez‐Zavala, C Zazueta - Archiv der Pharmazie, 2024 - Wiley Online Library
Drug repurposing is defined as the use of approved therapeutic drugs for indications
different from those for which they were originally designed. Repositioning diminishes both …

Molecular modeling, synthesis, and antiproliferative evaluation of new isoxazole ring linked by Schiff bases and azo bond

DE Taha, MF Mahdi, AMR Raauf - Journal of Advanced …, 2023 - journals.lww.com
Lung cancer is the most common malignancy worldwide, with approximately 1.8 million new
cases yearly. Cytotoxic drugs are frequently used in cancer treatment. Even though the …