In silico drug research

In this research paper we report the detailed synthesis, spectral (1H-NMR, FT-IR, and UV-Vis), crystal structure determination, DFT studies, and molecular modeling of 4-amino-3-mercapto-5-methyl-1,2,4-triazole (L2) Schiff base ligand and its complexes of cadmium as suitable bioactive agents for the treatment of malaria. From the spectroscopic results, the synthesized Schiff base has potentialtridentate coordination with themetal ion via hydroxy naphthalinic-O, azomethine-N and sulphur atom of the thione group.

17p dianmotminh02 03-05-2024 2 1   Download

The ability to predict the interaction of drugs with target proteins is essential to research and development of drug. However, the traditional experimental paradigm is costly, and previous in silico prediction paradigms have been impeded by the wide range of data platforms and data scarcity.

10p vitzuyu2711 29-09-2021 11 1   Download

Biomarkers and target-specific phenotypes are important to targeted drug design and individualized medicine, thus constituting an important aspect of modern pharmaceutical research and development. More and more, the discovery of relevant biomarkers is aided by in silico techniques based on applying data mining and computational chemistry on large molecular databases.

17p viwyoming2711 16-12-2020 15 1   Download

Colorectal cancer is one of the most commonly diagnosed malignancies are mainly initiated by the mutations in the wnt signalling proteins, viz., Adenomatous polyposis coli (APC), β-Catenin and glycogen synthase kinase 3 β (GSK-3 β). The present study focuses on molecular docking analysis of bioactive molecules isolated from Stoechospermum marginatum against wnt signalling proteins. Twelve bioactive molecules from S. marginatum were evaluated for their potential to interact with wnt signalling proteins. The biomolecules were screened for their in silico ADMET properties.

12p nguathienthan2 19-12-2019 16 1   Download

Limited progress has been made in the quest to identify both selective and non-toxic T-type calcium channel blocking compounds. The present research work was directed toward slaking the same by identifying the selective three dimensional (3D) pharmacophore map for T-type calcium channel blockers (CCBs). Using HipHop module in the CATALYST 4.10 software, both selective and non-selective HipHop pharmacophore maps for T-type CCBs were developed to identify its important common pharmacophoric features.

14p kequaidan1 16-11-2019 14 0   Download