Current Computer - Aided Drug Design - Volume 20, Issue 1, 2024

Background To our knowledge, there is still a lack of scientific reports on the pharmacological mechanism of the Zuogui Pill (ZGP) for treating osteoporosis (OP). Aims This study aimed to explore it via network pharmacology and molecular docking. Methods We identified active compounds and associated targets in ZGP via two drug databases. Disease targets of OP were obtained utilizing five disease databases. Networks w Read More

Introduction Ding-Zhi-Xiao-Wan (DZXW) produces potential antidepressant-like effects. However, its antidepressant mechanisms are still unclear. Objective To analyze the antidepressant effects and the pharmacological mechanisms of DZXW, meta-analysis, network pharmacology, and molecular docking were selected in this study. Methods The compounds of DZXW and genes associated with compounds or depression Read More

Background There has been a growing interest in discovering a viable drug for the new coronavirus (SARS-CoV-2) since the beginning of the pandemic. Protein-ligand interaction studies are a crucial step in the drug discovery process, as it helps us narrow the search space for potential ligands with high drug-likeness. Derivatives of popular drugs like Remdesivir generated through tools employing evolutionary algorithms Read More

Introduction Agricultural chemicals are impacting health nowadays. Recently, promising synergistic antifungal interaction between tacrolimus and some azole compounds was studied. Objective To determine ADME parameters, potential side effects of test substances to reduce time and resources in the future. Methods All descriptors and molecular parameters were obtained by the protocols ofSwissADME and ProTox II. R Read More

Background Caulis Spatholobi is one of the necessary Chinese herbal medicines for hematologists in the treatment of malignant tumors, but its potential targets and molecular mechanisms need further exploration. Objective This study aimed to predict the relevant targets of the treatment of chronic myeloid leukemia (CML) with Caulis Spatholobi by applying the network pharmacology method, and in vitro cell experiments Read More

Objective IBD is a chronic idiopathic gut condition characterised by recurring and remitting inflammation of the colonic mucosal epithelium. Benzimidazole is a prominent and attractive heterocyclic compound with diverse actions. Although seven locations in the benzimidazole nucleus can be changed with a number of chemical entities for biological activity, benzimidazole fused with a phenyl ring has caught our interest Read More

Introduction Integration of viral DNA into the host cell genome, carried out by the HTLV-1 integrase enzyme, is a crucial step in the Human T-lymphotropic Virus type I (HTLV-1) life cycle. Thus, HTLV-1 integrase is considered an attractive therapeutic target; however, no clinically effective inhibitors are available to treat HTLV-1 infection. Objective The main objective was to identify potential drug-like compounds capable of Read More