Current Computer - Aided Drug Design - Volume 20, Issue 2, 2024

Introduction: In this study, core drugs of clinical postmenopausal osteoporosis were retrieved using data mining, the drug molecular action target was predicted through network pharmacology, the key nodes of interaction were identified by combining postmenopausal osteoporosis-related targets, and the pharmacological mechanism of Traditional Chinese Medicine (TCM) against postmenopausal osteoporosis and other acti Read More

Background: The Chinese medicine punicalagin (Pun), the most important active ingredient in pomegranate peel, has significant bacteriostatic and anti-inflammatory properties. The potential mechanisms of Pun for bacterial enteritis, however, are unknown. Objective: The goal of our research is to investigate the mechanism of Pun in the treatment of bacterial enteritis using computer-aided drug technology, as well as to investiga Read More

Background: Polygonum cuspidatum (PC), a widely used Chinese herbal medicine (CHM), plays an important role in treating various diseases including osteoarthritis (OA). Yet, the multicomponent and multitarget characteristics of PC make deciphering the pharmacological mechanisms difficult. Objective: The purpose of this study is to identify the core molecular mechanisms of PC against OA. Methods: The Traditional Ch Read More

Introduction: Idiopathic pulmonary fibrosis is a chronic progressive disorder and is diagnosed as post-COVID fibrosis. Idiopathic pulmonary fibrosis has no effective treatment because of the low therapeutic effects and side effects of currently available drugs. Aim: The aim is to screen new inhibitors against idiopathic pulmonary fibrosis from traditional Chinese medicines. Methods: Few-shot-based machine learning and mole Read More

Introduction: The enteric protozoa, Giardia duodenalis (G. duodenalis), consists of eight distinct assemblages (A-H) with identical morphological characteristics and a direct life cycle. Successful axenic cultivation of this parasite is an important preliminary step for biological, drug resistance and phylogenetic studies. Moreover, G. duodenalis exhibits great genetic and biotypic diversity. Aim: The current study aimed to evaluat Read More

Background: Esters of quinoxaline-7-carboxylate 1,4-di-N-oxide (7-carboxylate QdNOs) derivatives are compounds that inhibit the growth of Entamoeba histolytica, the causative agent of amebiasis. Although these compounds cause changes in the redistribution of glycogen deposits within the parasite, it is unknown whether these compounds interact with enzymes of the glycolytic pathway. Objective: The aim of this s Read More

Background: HongTeng Decoction (HTD) is a traditional Chinese medicine that is widely used to treat bacterial infections and chronic inflammation. However, its pharmacological mechanism is not clear. Here, network pharmacology and experimental verification were applied to investigate the drug targets and potential mechanisms of HTD in inflammation treatment. Methods: The active ingredients of HTD were collected from t Read More

Introduction: To investigate the mechanism of Danggui Liuhuang Tang (DGLHT) in the treatment of hyperthyroidism (HT), we explored the multi-component, multi-target, and multi-pathway mechanism based on the network pharmacology method of traditional Chinese medicine. Objective: Using network pharmacology and molecular docking, the effective components, core targets, and critical pathways of DGLHT in the ther Read More