The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery

H Komura, R Watanabe, K Mizuguchi - Pharmaceutics, 2023 - mdpi.com
Drug discovery and development are aimed at identifying new chemical molecular entities
(NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma …

Recent advances on P-glycoprotein (ABCB1) transporter modelling with in silico methods

L Mora Lagares, M Novič - International Journal of Molecular Sciences, 2022 - mdpi.com
ABC transporters play a critical role in both drug bioavailability and toxicity, and with the
discovery of the P-glycoprotein (P-gp), this became even more evident, as it plays an …

Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro

SS Swain, SR Singh, A Sahoo… - Proteins: Structure …, 2022 - Wiley Online Library
The emergence of the severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2)
with the most contagious variants, alpha (B. 1.1. 7), beta (B. 1.351), delta (B. 1.617. 2), and …

The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors

A Salimi, JH Lim, JH Jang, JY Lee - Scientific Reports, 2022 - nature.com
Targeting the signaling pathway of the Vascular endothelial growth factor receptor-2 is a
promising approach that has drawn attention in the quest to develop novel anti-cancer drugs …

Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular …

SP Chhetri, VS Bhandari, R Maharjan… - RSC advances, 2024 - pubs.rsc.org
The SARS-CoV-2 3CLpro is a critical target for COVID-19 therapeutics due to its role in viral
replication. We employed a screening pipeline to identify novel inhibitors by combining …

Combining machine learning and molecular dynamics to predict P-glycoprotein substrates

C Esposito, S Wang, UEW Lange… - Journal of Chemical …, 2020 - ACS Publications
The efflux transporter P-glycoprotein (P-gp) is responsible for the extrusion of a wide variety
of molecules, including drug molecules, from the cell. Therefore, P-gp-mediated efflux …

Elesclomol-Copper Nanoparticles Overcome Multidrug Resistance in Cancer Cells

Q Wang, C Huang, FS Wibowo, R Amin… - … Applied Materials & …, 2024 - ACS Publications
Elesclomol (ES), a copper-binding ionophore, forms an ES–Cu complex with copper ions
(Cu (II)). ES–Cu has been proven to induce mitochondrial oxidative stress and copper …

In silico prediction of PAMPA effective permeability using a two-QSAR approach

CT Chi, MH Lee, CF Weng, MK Leong - International journal of molecular …, 2019 - mdpi.com
Oral administration is the preferred and predominant route of choice for medication. As such,
drug absorption is one of critical drug metabolism and pharmacokinetics (DM/PK) …

Reliable prediction of Caco-2 permeability by supervised recursive machine learning approaches

G Falcón-Cano, C Molina, MÁ Cabrera-Pérez - Pharmaceutics, 2022 - mdpi.com
The heterogeneity of the Caco-2 cell line and differences in experimental protocols for
permeability assessment using this cell-based method have resulted in the high variability of …

Synthesis and In vitro evaluation of bichalcones as novel anti-toxoplasma agents

F Mazzone, MKT Klischan, J Greb, SHJ Smits… - Frontiers in …, 2024 - frontiersin.org
Toxoplasmosis is a zoonotic disease caused by Toxoplasma gondii, an apicomplexan
parasite that infects approximately a third of the world's human population. This disease can …