[HTML][HTML] A review on machine learning approaches and trends in drug discovery
P Carracedo-Reboredo, J Liñares-Blanco… - Computational and …, 2021 - Elsevier
Drug discovery aims at finding new compounds with specific chemical properties for the
treatment of diseases. In the last years, the approach used in this search presents an …
treatment of diseases. In the last years, the approach used in this search presents an …
Chalcone derivatives: role in anticancer therapy
Y Ouyang, J Li, X Chen, X Fu, S Sun, Q Wu - Biomolecules, 2021 - mdpi.com
Chalcones (1, 3-diaryl-2-propen-1-ones) are precursors for flavonoids and isoflavonoids,
which are common simple chemical scaffolds found in many naturally occurring compounds …
which are common simple chemical scaffolds found in many naturally occurring compounds …
Investigation into SARS-CoV-2 resistance of compounds in garlic essential oil
Eighteen active substances, including 17 organosulfur compounds found in garlic essential
oil (T), were identified by GC–MS analysis. For the first time, using the molecular docking …
oil (T), were identified by GC–MS analysis. For the first time, using the molecular docking …
Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free …
Interleukin 6 (IL-6) is a cytokine with various biological functions in immune regulation,
hematopoiesis, and inflammation. Elevated IL-6 levels have been identified in several …
hematopoiesis, and inflammation. Elevated IL-6 levels have been identified in several …
Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation
GC‐MS was applied to identify 24 main substances in Melaleuca cajuputi essential oil (TA)
extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of …
extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of …
Screening of natural compounds as P-glycoprotein inhibitors against multidrug resistance
SM Marques, L Šupolíková, L Molčanová, K Šmejkal… - Biomedicines, 2021 - mdpi.com
Multidrug resistance (MDR) is a common problem when fighting cancer with chemotherapy.
P-glycoprotein (P-gp, or MDR1) is an active pump responsible for the efflux of xenobiotics …
P-glycoprotein (P-gp, or MDR1) is an active pump responsible for the efflux of xenobiotics …
Antioxidant activity and α-glucosidase inhibitability of Distichochlamys citrea MF Newman rhizome fractionated extracts: in vitro and in silico screenings
Distichochlamys citrea MF Newman (commonly known as “Black Ginger”) is an endemic
plant to Vietnam and has been extensively exploited by folk medication for treatments of …
plant to Vietnam and has been extensively exploited by folk medication for treatments of …
Isolation, semi-synthesis, docking-based prediction, and bioassay-based activity of Dolichandrone spathacea iridoids: new catalpol derivatives as glucosidase …
Dolichandrone spathacea iridoids are promising anti-diabetic inhibitors towards α-
glucosidase protein (PDB-3W37) and oligo-1, 6-glucosidase protein (PDB-3AJ7). Five …
glucosidase protein (PDB-3W37) and oligo-1, 6-glucosidase protein (PDB-3AJ7). Five …
Design of curcumin and flavonoid derivatives with acetylcholinesterase and beta-secretase inhibitory activities using in silico approaches
Acetylcholinesterase (AChE) and beta-secretase (BACE-1) are the two crucial enzymes
involved in the pathology of Alzheimer's disease. The former is responsible for many defects …
involved in the pathology of Alzheimer's disease. The former is responsible for many defects …
Newly synthesised oxime and lactone derivatives from Dipterocarpus alatus dipterocarpol as anti-diabetic inhibitors: experimental bioassay-based evidence and …
Dipterocarpus alatus-derived products are expected to exhibit anti-diabetes properties.
Natural dipterocarpol (1) was isolated from Dipterocarpus alatus collected in Quang Nam …
Natural dipterocarpol (1) was isolated from Dipterocarpus alatus collected in Quang Nam …