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 …
(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 …
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
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 …
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
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 …
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 …
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 …
replication. We employed a screening pipeline to identify novel inhibitors by combining …
Combining machine learning and molecular dynamics to predict P-glycoprotein substrates
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 …
of molecules, including drug molecules, from the cell. Therefore, P-gp-mediated efflux …
Elesclomol-Copper Nanoparticles Overcome Multidrug Resistance in Cancer Cells
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 …
(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) …
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 …
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 …
parasite that infects approximately a third of the world's human population. This disease can …