Selective inhibitors of medium-size S1′ pocket matrix metalloproteinases: a step** stone of future drug discovery
Among various matrix metalloproteinases (MMPs), MMPs having medium-size S1′ pockets
are established as promising biomolecular targets for executing crucial roles in cancer …
are established as promising biomolecular targets for executing crucial roles in cancer …
Ligand-based design of anticancer MMP2 inhibitors: a review
MMP2, a Zn2+-dependent metalloproteinase, is related to cancer and angiogenesis.
Inhibition of this enzyme might result in a potential antimetastatic drug to leverage the …
Inhibition of this enzyme might result in a potential antimetastatic drug to leverage the …
[HTML][HTML] Structure-based simulated scanning of rheumatoid arthritis inhibitors: 2D-QSAR, 3D-QSAR, docking, molecular dynamics simulation, and lipophilicity indices …
Rheumatoid arthritis (RA) is an autoimmune condition in the world, affecting about 1% of the
population. It is characterized by a cartilage attack unique to the tissue in the peripheral …
population. It is characterized by a cartilage attack unique to the tissue in the peripheral …
Docking Simulations and Virtual Screening to find Novel Ligands for T3S in Yersinia pseudotuberculosis YPIII, A drug target for type III secretion (T3S) in the Gram …
In the Gram-negative pathogen Yersinia pseudotuberculosis and Chlamydia, the aggregate
use of molecular docking, molecular dynamic simulations, and ADMET was successfully …
use of molecular docking, molecular dynamic simulations, and ADMET was successfully …
A fragment-based exploration of diverse MMP-9 inhibitors through classification-dependent structural assessment
Matrix metalloproteinases (MMPs) are belonging to the Zn 2+-dependent metalloenzymes.
These can degenerate the extracellular matrix (ECM) that is entailed with various biological …
These can degenerate the extracellular matrix (ECM) that is entailed with various biological …
3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold
Heat shock protein 90 (Hsp90), as a molecular chaperone, play a crucial role in folding and
proper function of many proteins. Hsp90 inhibitors containing isoxazole scaffold are …
proper function of many proteins. Hsp90 inhibitors containing isoxazole scaffold are …
Prediction of new Hsp90 inhibitors based on 3, 4-isoxazolediamide scaffold using QSAR study, molecular docking and molecular dynamic simulation
Abstract Background Heat shock protein90 (Hsp90) are overexpressed in tumor cells, so the
inhibition of the Hsp90 ATPase activity would be a significantly effective strategy in cancer …
inhibition of the Hsp90 ATPase activity would be a significantly effective strategy in cancer …
A strategy to improve the identification reliability of the chemical constituents by high-resolution mass spectrometry-based isomer structure prediction combined with a …
Q Zhang, M Huo, Y Zhang, Y Qiao, X Gao - Journal of Chromatography A, 2018 - Elsevier
High-resolution mass spectrometry (HRMS) provides a powerful tool for the rapid analysis
and identification of compounds in herbs. However, the diversity and large differences in the …
and identification of compounds in herbs. However, the diversity and large differences in the …
New insights into the efficiency of thymol synergistic effect with p-cymene in inhibiting advanced glycation end products: A multi-way analysis based on spectroscopic …
Protein glycation in the body is one of the main reasons of diabetes complications. The
electrochemical studies on the inhibitory mechanism of glycation are rather scarce. Thus, it …
electrochemical studies on the inhibitory mechanism of glycation are rather scarce. Thus, it …
Deciphering the inhibition mechanism of under trial Hsp90 inhibitors and their analogues: a comparative molecular dynamics simulation
Heat shock protein 90 (Hsp90) performs functions in cellular activities together with other
signaling pathways. Hsp90 is evolutionarily conserved and universally articulated as a …
signaling pathways. Hsp90 is evolutionarily conserved and universally articulated as a …