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Late-stage functionalization for improving drug-like molecular properties
The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
[HTML][HTML] Molecular modeling in drug discovery
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 …
the market, the application of computer-aided drug design has been recognized as a …
Molecular dynamics simulations of membrane permeability
This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …
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
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 …
investigation and in vivo prediction of drug absorption. The intestinal permeability of an …
Targeted protein degradation: advances, challenges, and prospects for computational methods
The therapeutic approach of targeted protein degradation (TPD) is gaining momentum due
to its potentially superior effects compared with protein inhibition. Recent advancements in …
to its potentially superior effects compared with protein inhibition. Recent advancements in …
Challenge to overcome current limitations of cell-penetrating peptides
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 …
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
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 …
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
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 …
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
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 …
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
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 …
medicines. This principle has already been applied in the biowaiver approach based on the …