Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …

Curcumin (diferuloylmethane) is the main constituent extracted from turmeric. This
polyphenol is a non-toxic, potent compound with anticancer, anti-inflammatory, antibacterial …

Motivation Large-scale prediction of drug–target affinity (DTA) plays an important role in
drug discovery. In recent years, machine learning algorithms have made great progress in …

This dataset contains ligand conformations and docking scores for 1.4 billion molecules
docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro …

Abstract The FT-IR and FT-Raman spectra was recorded within the range of 4000-500 cm−
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …

The interaction between caffeic acid (CA) and pepsin was investigated using multi-
spectroscopy approaches and molecular dynamic simulations (MDS). The effects of CA on …

Histone deacetylase 3 (HDAC3) is a member of the histone deacetylase family that has
emerged as a crucial target in the quest for novel therapeutic interventions against various …

The identification of drug-target interactions (DTIs) is an essential step in drug discovery. In
vitro experimental methods are expensive, laborious, and time-consuming. Deep learning …

Natural traditional medicine extensively uses certain terpenes and gives plants their flavor,
aroma, and color. Treatments for bacterial infections, malaria, and cardiovascular disorders …

The attachment of SARA‐CoV‐2 happens between ACE2 and the receptor binding domain
(RBD) on the spike protein. Mutations in this domain can affect the binding affinity of the …