The use of quantum mechanics (QM) has long been the norm to study covalent-binding
phenomena in chemistry and biochemistry. The pharmaceutical industry leverages QM …

In cystic fibrosis (CF), the deletion of phenylalanine 508 (F508del) in the CF transmembrane
conductance regulator (CFTR) leads to misfolding and premature degradation of the mutant …

Due to its promising capacity in improving drug efficacy, polypharmacology has emerged to
be a new theme in the drug discovery of complex disease. In the process of novel multi …

Bioassays are the main tool to decipher bioactivities from natural resources thus their
selection and quality are critical for optimal bioprospecting. They are used both in the early …

Cancer therapy with clinically established anticancer drugs is frequently hampered by the
development of drug resistance of tumors and severe side effects in normal organs and …

Abstract 3D-QSAR, in vitro assay and molecular dynamic simulations were adopted to
investigate the DPP-IV inhibitory peptides and its molecular mechanism. A CoMFA model (Q …

Molecular docking advances early-stage drug discovery by predicting the geometries and
affinities of small-molecule compounds bound to drug-target receptors, predictions that …

For decades, carbonic anhydrase (CA) inhibitors, most notably the acetazolamide-bearing 1,
3, 4-thiadiazole moiety, have been exploited at high altitudes to alleviate acute mountain …

In the current study, eleven derivatives of benzimidazole have been synthesized. The
synthesis of the substituted derivatives was confirmed by FTIR and NMR analysis. 3-D …

Chronic diseases, such as obesity, cause great harm to human health. Conventional drugs
have promising therapeutic effects but also cause significant side effects. Functional foods …