In-silico identification of fingerprint of pyrazolyl sulfonamide responsible for inhibition of N-myristoyltransferase using Monte Carlo method with index of ideality of …
Human African trypanosomiasis (HAT) or sleeping sickness like infections remain a serious
health concern around the globe due to unavailability of safe and potential drugs for their …
health concern around the globe due to unavailability of safe and potential drugs for their …
QSAR and molecular docking studies of pyrimidine-coumarin-triazole conjugates as prospective anti-breast cancer agents
AK Subramani, A Sivaperuman, R Natarajan… - Molecules, 2022 - mdpi.com
Cancer is a life-threatening disease and is the second leading cause of death worldwide.
Although many drugs are available for the treatment of cancer, survival outcomes are very …
Although many drugs are available for the treatment of cancer, survival outcomes are very …
Design and synthesis of novel 1, 2, 3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
Abstract Novel 1, 2, 3-triazole linked coumarin and cinnamic acid analogs were designed,
synthesized, characterized, and evaluated for their ability to inhibit the α-amylase enzyme in …
synthesized, characterized, and evaluated for their ability to inhibit the α-amylase enzyme in …
Monte Carlo method based QSAR modelling of natural lipase inhibitors using hybrid optimal descriptors
Obesity is one of the most provoking health burdens in the developed countries. One of the
strategies to prevent obesity is the inhibition of pancreatic lipase enzyme. The aim of this …
strategies to prevent obesity is the inhibition of pancreatic lipase enzyme. The aim of this …
Synthesis and molecular docking studies of 5-acetyl-2-(arylidenehydrazin-1-yl)-4-methyl-1, 3-thiazoles as α-amylase inhibitors
Alpha (α) amylase inhibition is an important strategy for controlling blood glucose level.
Presently more potent and easily accessible inhibitors are required for managing diabetes …
Presently more potent and easily accessible inhibitors are required for managing diabetes …
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 …
3D-QSAR, drug-likeness, ADMET prediction, and molecular docking studies in silico of novel 5-oxo-1-thioxo-4, 5-dihydro-1H-thiazolo [3, 4-a] quinazoline derivatives …
R Haloui, O Daoui, K Mkhayar, M El Yaqoubi… - Chemical Papers, 2023 - Springer
In the present paper, a set of 42 derivatives for 5-oxo-1-thioxo-4, 5-dihydro-1H-thiazolo [3, 4-
a] quinazoline are investigated in silico combining 3D-QSAR study, drug-likeness, ADMET …
a] quinazoline are investigated in silico combining 3D-QSAR study, drug-likeness, ADMET …
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer's disease
G Dhamodharan, CG Mohan - Molecular Diversity, 2022 - Springer
Multi-target directed ligand-based 2D-QSAR models were developed using different N-
benzyl piperidine derivatives showing inhibitory activity toward acetylcholinesterase (AChE) …
benzyl piperidine derivatives showing inhibitory activity toward acetylcholinesterase (AChE) …
Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
S Kumar, A Manoharan, J Jayalakshmi… - RSC …, 2023 - pubs.rsc.org
Alzheimer's disease (AD), a neurodegenerative condition associated with ageing, can occur.
AD gradually impairs memory and cognitive function, which leads to abnormal behavior …
AD gradually impairs memory and cognitive function, which leads to abnormal behavior …
Multi-combined 3D-QSAR, docking molecular and ADMET prediction of 5-azaindazole derivatives as LRRK2 tyrosine kinase inhibitors
The enzyme Leucine-rich repeat kinase 2 (LRRK2) has become a target of therapeutic
interest in Parkinson research. Athree-dimensional quantitative structure-activity …
interest in Parkinson research. Athree-dimensional quantitative structure-activity …