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180.192  Articles
1 of 18.020 pages  |  10  records  |  more records»
CYP2A6 is a human enzyme responsible for the metabolic elimination of nicotine, and it is also involved in the activation of procarcinogenic nitrosamines, especially those present in tobacco smoke. Several investigations have reported that reducing this e... see more

Quantitative Electronic Structure Activity Relationship (QSAR) analysis of a series of benzalacetones has been investigated based on semi empirical PM3 calculation data using Principal Components Regression (PCR). Investigation has been done based on anti... see more

Quantitative structure-Activity relationship (QSAR) analysis of fungicides having 1,2,4-thiadiazoline structure based on theoretical molecular properties have been done. Calculation of the properties was conducted by semiempirical method AM1 and the activ... see more

Structure-Based Virtual Screening (SBVS) campaigns employing Protein-Ligand Interaction Fingerprints (PLIF) identification have served as a powerful strategy in fragments and ligands identification, both retro- and prospectively. Most of the SBVS campaign... see more

Analysis of quantitative structure - activity relationship (QSAR) for a series of antimalarial compound artemisinin derivatives has been done using principal component regression. The descriptors for QSAR study were representation of electronic structure ... see more

Leukemia drug discovery based on calanone compound was conducted in previous research and produced 6 calanone derivatives. Most of them have lower activities against leukemia cell L1210 than pure calanone. A Quantitative Structure-Activity Relationship (Q... see more

Quantitative Structure-Activity Relationship (QSAR) analysis of vincadifformine analogs as an antimalarial drug has been conducted using atomic net charges (q), moment dipole (µ), LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest Occupied Molec... see more

Electronic structure and inhibition activity relationship study of curcumin analogs has been established for 29 curcumin analogs on Ethoxyresorufin O-Dealkylation (EROD) reaction using atomic net charge descriptor based on AM1 semiempirical calculations. ... see more

The Quantitative Structure-Activity Relationship (QSAR) study was established on curcumin and its derivatives as glutathione S-transferase(s) (GSTs) inhibitors using atomic net charges as the descriptors. The charges were resulted by semiempirical AM1 and... see more

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