Late-stage functionalization for improving drug-like molecular properties

NJ Castellino, AP Montgomery, JJ Danon… - Chemical …, 2023‏ - ACS Publications
The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …

[HTML][HTML] Molecular modeling in drug discovery

TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022‏ - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Molecular dynamics simulations of membrane permeability

RM Venable, A Kramer, RW Pastor - Chemical reviews, 2019‏ - ACS Publications
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

[HTML][HTML] Intestinal permeability and drug absorption: predictive experimental, computational and in vivo approaches

D Dahlgren, H Lennernäs - Pharmaceutics, 2019‏ - mdpi.com
The main objective of this review is to discuss recent advancements in the overall
investigation and in vivo prediction of drug absorption. The intestinal permeability of an …

Targeted protein degradation: advances, challenges, and prospects for computational methods

B Mostofian, HJ Martin, A Razavi, S Patel… - Journal of Chemical …, 2023‏ - ACS Publications
The therapeutic approach of targeted protein degradation (TPD) is gaining momentum due
to its potentially superior effects compared with protein inhibition. Recent advancements in …

Challenge to overcome current limitations of cell-penetrating peptides

GC Kim, DH Cheon, Y Lee - Biochimica et Biophysica Acta (BBA)-Proteins …, 2021‏ - Elsevier
The penetration of biological membranes is a prime obstacle for the delivery of
pharmaceutical drugs. Cell-penetrating peptide (CPP) is an efficient vehicle that can deliver …

Gas chromatography-mass spectrometry analysis of synthetic opioids belonging to the fentanyl class: a review

CA Valdez - Critical Reviews in Analytical Chemistry, 2022‏ - Taylor & Francis
The rising number of deaths caused by fentanyl overdosing in the US due to the
overwhelming illicit use of this synthetic opioid has started a global campaign to develop …

[HTML][HTML] Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability

J Williams, V Siramshetty, ÐT Nguyễn… - Bioorganic & medicinal …, 2022‏ - Elsevier
Membrane permeability plays an important role in oral drug absorption. Caco-2 and Madin-
Darby Canine Kidney (MDCK) cell culture systems have been widely used for assessing …

[HTML][HTML] Identification of new rofecoxib-based cyclooxygenase-2 inhibitors: A bioinformatics approach

RP Leão, JV Cruz, GV da Costa, JN Cruz… - Pharmaceuticals, 2020‏ - mdpi.com
The cyclooxygenase-2 receptor is a therapeutic target for planning potential drugs with anti-
inflammatory activity. The selective cyclooxygenase-2 (COX-2) inhibitor rofecoxib was …

[HTML][HTML] Commercially available cell-free permeability tests for industrial drug development: increased sustainability through reduction of in vivo studies

AC Jacobsen, S Visentin, C Butnarasu, PC Stein… - Pharmaceutics, 2023‏ - mdpi.com
Replacing in vivo with in vitro studies can increase sustainability in the development of
medicines. This principle has already been applied in the biowaiver approach based on the …