The global pandemic of COVID-19 has caused disastrous consequences for both humans and the economy. purpose this study was to determine potential juwet (Syzygium cumini L.) moringa (Moringa oleifera as inhibitors RBD spike, helicase, Mpro, RdRp activity SARS-CoV-2 with an in-silico approach. Samples were obtained from PubChem RSCB PDB databases. drug similarity analysis determined using Swiss A...

A series of piperonal chacones bearing schiff base moiety were designed and docked in to colchicine binding site of tubulin using the podophyllotoxin-tubulin complex (PDB 1SA1) as template. Docking study reveals that few of the designed derivatives were found to have significant interaction with active site of the receptor. The derivatives with trimethoxyphenyl ring, amino phenyl & nitro phenyl...

Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions, rely on domain-specific feature descriptors, or fingerprints. Following the recent success of neural networks, we developed Chemi-Net, a completely data-driven, domain knowledge-free, deep learning method for ADME pro...

The search for new antibacterial agents that could decrease bacterial resistance is a subject in continuous development. Gram-negative and Gram-positive bacteria possess group of metalloproteins belonging to the MEROPS peptidase (M4) family, which main virulence factor these bacteria. In this work, we used previous results computational biochemistry protocol series ligands designed silico using...

BACKGROUND Drug absorption, distribution, metabolism and excretion (ADME) contribute to the high heterogeneity of drug responses in humans. However, the same standard for drug dosage has been applied to all populations in China although genetic differences in ADME genes are expected to exist in different ethnic groups. In particular, the ethnic minorities in northwestern China with substantial ...