Structure-based virtual screening: from classical to artificial intelligence

EHB Maia, LC Assis, TA De Oliveira… - Frontiers in …, 2020 - frontiersin.org
The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of develo** …

Toward multi-targeted platinum and ruthenium drugs—a new paradigm in cancer drug treatment regimens?

RG Kenny, CJ Marmion - Chemical reviews, 2019 - ACS Publications
While medicinal inorganic chemistry has been practised for over 5000 years, it was not until
the late 1800s when Alfred Werner published his ground-breaking research on coordination …

Virtual screening algorithms in drug discovery: a review focused on machine and deep learning methods

TA Oliveira, MP Silva, EHB Maia, AM Silva… - Drugs and Drug …, 2023 - mdpi.com
Drug discovery and repositioning are important processes for the pharmaceutical industry.
These processes demand a high investment in resources and are time-consuming. Several …

CYP1A inhibitors: Recent progress, current challenges, and future perspectives

Z Dai, Y Wu, Y **ong, J Wu, M Wang… - Medicinal Research …, 2024 - Wiley Online Library
Abstract Mammalian cytochrome P450 1A (CYP1A) are key phase I xenobiotic‐metabolizing
enzymes that play a distinctive role in metabolic activation or metabolic clearance of a …

The multifarious link between cytochrome P450s and cancer

AM Alzahrani, P Rajendran - Oxidative Medicine and Cellular …, 2020 - Wiley Online Library
Cancer is a leading cause of death worldwide. Cytochrome P450s (P450s) play an
important role in the metabolism of endogenous as well as exogenous substances …

[HTML][HTML] In silico ADME profiling of salubrinal and its analogues

PV Zadorozhnii, VV Kiselev, AV Kharchenko - Future Pharmacology, 2022 - mdpi.com
This work reports on a complex in silico assessment of the ADME properties of Salubrinal
(S1) and 54 of its structural analogues containing a cinnamic acid residue (S2–S40) or a …

CYP1B1 gene: Implications in glaucoma and cancer

A Alsubait, W Aldossary, M Rashid… - Journal of …, 2020 - pmc.ncbi.nlm.nih.gov
Glaucoma is a serious disease that can lead to irreversible loss of vision. Patients with
primary congenital glaucoma may have elevated intraocular pressure. Hypertension causes …

Role of genetic polymorphisms in drug-metabolizing enzyme-mediated toxicity and pharmacokinetic resistance to anti-cancer agents: a review on the …

G Narendra, S Choudhary, B Raju, H Verma… - Clinical …, 2022 - Springer
The inter-individual differences in cancer susceptibility are somehow correlated with the
genetic differences that are caused by the polymorphisms. These genetic variations in drug …

Blueberry and/or banana consumption mitigate arachidonic, cytochrome P450 oxylipin generation during recovery from 75-km cycling: a randomized trial

DC Nieman, ND Gillitt, GY Chen, Q Zhang, W Sha… - Frontiers in …, 2020 - frontiersin.org
Oxylipins are bioactive lipid oxidation products, have vital regulatory roles in numerous
physiological processes including inflammation, and can be impacted by diet. This study …

Molecular architect: A user-friendly workflow for virtual screening

EHB Maia, LR Medaglia, AM Da Silva, AG Taranto - ACS omega, 2020 - ACS Publications
Computer-assisted drug design (CADD) methods have greatly contributed to the
development of new drugs. Among CADD methodologies, virtual screening (VS) can enrich …