![](images/graphics/blank.gif)
ADMET prediction
-
In silico screening of alkaloids as potential inhibitors of HER2 protein for breast cancer treatment
his study focused on finding alkaloid compounds collected from Chemfaces database that inhibit HER2 enzyme employing computational methods such as molecular docking and ADMET prediction. Out of 118 phytochemicals docked to the ATP binding site of the HER2 kinase domain, 10 alkaloid compounds exhibited higher binding affinity than the reference inhibitor and satisfied the Lipinski’s rule of five. All compounds have good pharmacokinetic properties.
10p
dianmotminh02
03-05-2024
4
3
Download
-
Unsaturated ketone derivatives are known as monoamine oxidase B (MAO-B) inhibitors, a potential drug target for Parkinson’s disease. Here, molecular modeling studies, including 2D-QSAR, ADMET prediction, molecular docking, and MD simulation, were performed on a new series of MAO-B inhibitors. The objective is to identify new MAO-B inhibitors with high inhibitory efficacy. The developed 2D-QSAR model was based on the descriptors of MOE software.
21p
lyhuyenthu
31-01-2023
4
2
Download
-
NipahVirus (NiV) is a zoonotic Virus which infects several animals and humans worldwide. Currently, there is no specific drug or vaccine to treat or control NiV infections. The present study is aimed to identify novel inhibitors of NiV from Indian medicinal plants. Glycoprotein was taken as target protein. Around 600 phytocompounds were taken from 10 Indian medicinal plants and subjected to Virtual Screening by using Libdock module from Discovery Studio 4.0. From these, the best 20 compounds were screened and evaluated for their Pharmacokinetic properties by using ADMETSAR and pKCSM tools.
14p
trinhthamhodang9
16-12-2020
9
2
Download
CHỦ ĐỀ BẠN MUỐN TÌM
![](images/graphics/blank.gif)