Niosomes: a novel targeted drug delivery system for cancer

M Moghtaderi, K Sedaghatnia, M Bourbour… - Medical Oncology, 2022 - Springer
Recently, nanotechnology is involved in various fields of science, of which medicine is one
of the most obvious. The use of nanoparticles in the process of treating and diagnosing …

How can machine learning and multiscale modeling benefit ocular drug development?

N Wang, Y Zhang, W Wang, Z Ye, H Chen, G Hu… - Advanced Drug Delivery …, 2023 - Elsevier
The eyes possess sophisticated physiological structures, diverse disease targets, limited
drug delivery space, distinctive barriers, and complicated biomechanical processes …

Machine learning models to accelerate the design of polymeric long-acting injectables

P Bannigan, Z Bao, RJ Hickman, M Aldeghi… - Nature …, 2023 - nature.com
Long-acting injectables are considered one of the most promising therapeutic strategies for
the treatment of chronic diseases as they can afford improved therapeutic efficacy, safety …

Applications of molecular dynamics simulations in drug discovery

S AlRawashdeh, KH Barakat - Computational Drug Discovery and Design, 2023 - Springer
In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …

[HTML][HTML] Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, pharmacokinetic …

I Benjamin, CU Benson, SA Adalikwu, FA Nduoma… - Chemical Physics …, 2023 - Elsevier
With increasing incidences of antifungal resistance, biofilm formation, and its predilection for
vulnerable populations, Candida albicans have been reported to cause a wide range of …

Artificial intelligence revolutionizing drug development: Exploring opportunities and challenges

PC Tiwari, R Pal, MJ Chaudhary… - Drug Development …, 2023 - Wiley Online Library
By harnessing artificial intelligence (AI) algorithms and machine learning techniques, the
entire drug discovery process stands to undergo a profound transformation, offering a …

[HTML][HTML] Advancements in molecular simulation for understanding pharmaceutical pollutant adsorption: a state-of-the-art review

I Salahshoori, S Mahdavi, Z Moradi, M Otadi… - Journal of Molecular …, 2024 - Elsevier
The contamination of natural water resources by pharmaceutical pollutants has become a
significant environmental concern. Traditional experimental approaches for understanding …

Efficient quantum computation of molecular forces and other energy gradients

TE O'Brien, M Streif, NC Rubin, R Santagati, Y Su… - Physical Review …, 2022 - APS
While most work on the quantum simulation of chemistry has focused on computing energy
surfaces, a similarly important application requiring subtly different algorithms is the …

In silico drug repurposing carvedilol and its metabolites against SARS-CoV-2 infection using molecular docking and molecular dynamic simulation approaches

C Zhang, J Liu, Y Sui, S Liu, M Yang - Scientific Reports, 2023 - nature.com
The pandemic of coronavirus disease 2019 (COVID-19) caused by the infection of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …

[HTML][HTML] Recent developments in molecular modeling tools and applications related to pharmaceutical and biomedical research

P Peluso, B Chankvetadze - Journal of Pharmaceutical and Biomedical …, 2024 - Elsevier
In modern pharmaceutical and biomedical research, molecular modeling represents a
useful tool to explore processes and their mechanistic bases at the molecular level …