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An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes
The study aimed to evaluate the potential of piperidine-based 2H chromen-2-one derivatives against targeted enzymes, i.e., cholinesterase’s and...
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Read-Across and RASAR Tools from the DTC Laboratory
In silico approaches for activity/toxicity predictions have gained attention recently, and these are accepted by various regulations like EU-REACH....
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Comparison of the performance of different “local reactive descriptors” in 3D-QSAR analysis of enantioselective molecules
The interaction between Ligand-Receptor (L-R) to solve the pharmacological and toxicological problems of enantioselective molecules was studied as 3D...
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Ensemble completeness in conformer sampling: the case of small macrocycles
In this study we compare the three algorithms for the generation of conformer ensembles Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and...
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Prediction of Drug Exposure in the Brain from the Chemical Structure
The level of drug exposure in the brain is long known to relate to the physicochemical properties of the drug. The study of this relationship has...
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3D-QSAR modeling of maximum steady-state fluxes of some substituted benzenes and quinolone derivatives through polydimethylsiloxane membrane
The maximum steady-state flux of 79 compounds (substituted benzenes, and quinolones and their derivatives) with a wide range of polarity through a...
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Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1
Aldehyde reductase (ALR1) and aldose reductase (ALR2) are both oxo-reductase enzymes of aldo-keto reductase (AKR) superfamily involved in several...
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Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling
Cytochrome P450 (CYP) enzymes play an important role in the metabolism of xenobiotics. Since they are connected to drug interactions, screening for...
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Combined QSAR/QSPR, Molecular Docking, and Molecular Dynamics Study of Environmentally Friendly PBDEs with Improved Insulating Properties
To improve the insulating properties of polybrominated diphenyl ethers(PBDEs), we studied the molecular structures and energy gap( E g ) values of 209...
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Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations
Human sodium-dependent glucose co-transporter 2 (hSGLT2) is a crucial therapeutic target in the treatment of type 2 diabetes. In this study, both...
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QSAR analysis of the acetylcholinesterase inhibitory activity of some tertiary amine derivatives of cinnamic acid
Acetylcholinesterase (AChE) is an essential enzyme in the nervous system that increases the rate of the hydrolysis of the neurotransmitter...
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Development of Quantitative Structure-Property Relationship (QSPR) Models of Aspartyl-Derivatives Based on Eigenvalues (EVA) of Calculated Vibrational Spectra
In present study, validated linear quantitative structure-property (sweetness) relationship (QSPR) models were developed, based on an experimental...
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Use of N,N-Coordinating Ligands in Catalytic Asymmetric C--C Bond Formations: Example of Cyclopropanation, Diels--Alder Reaction, Nucleophilic Allylic Substitution
Chiral N,N-coordinating ligands have been particularly synthesized for their use as metal chelates catalyzing asymmetric C-C bond formations....
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Multiple-receptor conformation docking, dock pose clustering, and 3D QSAR-driven approaches exploring new HIV-1 RT inhibitors
Human immunodeficiency virus type-1 reverse transcriptase (HIV-1 RT) plays a key in the life cycle of HIV-1. It is considered to be one of the...
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Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking
Based on the mechanism of action of PKC-θ, the inhibition of this enzyme is considered a potential target for the treatment of autoimmune diseases...
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Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery
Traditional drug discovery effectively contributes to the treatment of many diseases but is limited by high costs and long cycles. Quantitative...
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Exploration of structural and physicochemical properties of small molecules to inhibit NMDA functionality
The N-methyl-D-aspartate (NMDA) is the family of glutamate receptor, which is involved in controlling synaptic plasticity and memory function; but...
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Recent Advances in the Chemistry and Pharmacology of Cryptolepine
Cryptolepine, the principal constituent of the West African climbing shrub Cryptolepis sanguinolenta, continues to be of interest as a lead to new...
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Virtual Screening and Molecular Design of Potential SARS-COV-2 Inhibitors
AbstractAccording to recent studies, the main M pro protease of the SARS-CoV-2 virus, which is the most important target in the development of...
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Immunoassay-based approaches for development of screening of chlorpyrifos
Chlorpyrifos (CPF) is an extensively used organophosphate pesticide for crop protection. However, there are concerns of it contaminating the...
