Cyclohexane-1, 3-dione derivatives as future therapeutic agents for NSCLC: QSAR modeling, in silico ADME-Tox properties, and structure-based drug designing …
The abnormal expression of the c-Met tyrosine kinase has been linked to the proliferation of
several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this …
several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this …
Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern
GC Verissimo, MSM Serafim… - Expert Opinion on …, 2022 - Taylor & Francis
Introduction Modern drug discovery is generally accessed by useful information from
previous large databases or uncovering novel data. The lack of biological and/or chemical …
previous large databases or uncovering novel data. The lack of biological and/or chemical …
QSAR, molecular docking and ADMET properties in silico studies of novel 4, 5, 6, 7-tetrahydrobenzo [D]-thiazol-2-Yl derivatives derived from dimedone as potent anti …
A quantitative structure-activity relationship (QSAR) study is performed on 48 novel 4, 5, 6, 7-
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
tetrahydrobenzo [D]-thiazol-2 derivatives as anticancer agents capable of inhibiting c-Met …
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation …
In the present study, a quantitative relationship between the biological inhibitory activity of
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
alpha-amylase and molecular structures of novel benzimidazole derivatives is analyzed in …
QSAR, ADMET In silico pharmacokinetics, molecular docking and molecular dynamics studies of novel bicyclo (aryl methyl) benzamides as potent GlyT1 inhibitors for …
Forty-four bicyclo ((aryl) methyl) benzamides, acting as glycine transporter type 1 (GlyT1)
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
inhibitors, are developed using molecular modeling techniques. QSAR models generated by …
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
O Daoui, N Mazoir, M Bakhouch, M Salah… - Structural Chemistry, 2022 - Springer
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox,
and molecular docking for their insecticidal activity. The selected derivatives are previously …
and molecular docking for their insecticidal activity. The selected derivatives are previously …
Structure‐based Virtual Screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates α‐amylase inhibitors
Current treatments for diabetes mellitus are ineffective, as evidenced by the rise in diabetes
cases. This has forced researchers to develop novel chemicals as drugs to block the …
cases. This has forced researchers to develop novel chemicals as drugs to block the …
[HTML][HTML] Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2
(SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused …
(SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused …
2D‐QSAR and molecular docking studies of carbamate derivatives to discover novel potent anti‐butyrylcholinesterase agents for Alzheimer's disease treatment
Abstract Currently, anti‐butyrylcholinesterase (anti‐BuChE) is among the greatest
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
therapeutic agents for the treatment of Alzheimer's disease. In this research, a series of 36 …
Design and prediction of ADME/Tox properties of novel magnolol derivatives as anticancer agents for NSCLC using 3D-QSAR, molecular docking, MOLCAD and MM …
Introduction: In this work, we used several molecular modeling techniques to design new
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …