The aim of the study was to investigate the mechanism of Qi Zhu Formula (QZF) against Metabolic-Associated Fatty Liver Disease (MAFLD) via network pharmacology and experimental validation.

Prostate cancer is one of the most prevalent malignancies and a leading cause of cancer-related deaths among men. The androgen receptor (AR) plays a pivotal role in the development and progression of prostate cancer, making it a promising therapeutic target. This study aimed to evaluate the therapeutic potential of phytochemicals derived from the fruit of Ficus hispida in inhibiting the androgen receptor (PDB ID: 5T8E), thereby contributing to the treatment of prostate cancer.

The study aims to explore selective potential inhibitors for the homologous BD1/BD2 domains of bromodomain-containing protein 4 (BRD4) and uncover the binding mechanisms between these inhibitors and BD1/BD2. Given BRD4's role as an epigenetic regulator and its potential in treating triple-negative breast cancer (TNBC), overcoming the challenge of domain-specific inhibition due to the structural similarity of BD1 and BD2 is crucial.

Diabetes mellitus is an endocrine disorder characterized by metabolic abnormalities and chronic hyperglycemia, caused by insulin deficiency (Type I) or resistance (Type II). It affects various tissues differently, and its complications extend beyond classical targets, such as the kidneys and eyes, to lesser-studied organs, including the lungs. Understanding tissue-specific damage is crucial for effective disease management and the prevention of complications.

DNA methyltransferase 1 (DNMT1) has recently emerged as a potential therapeutic target for diabetic wound healing (DWH). Studies have shown that inhibition of DNMT1 may be valuable in accelerating DWH.

Penicillin G Acylase (PGA) plays a central role in the synthesis of β- lactam antibiotics. While certain variants have been extensively studied, their catalytic efficiency remains suboptimal for industrial application, necessitating further enzyme engineering to enhance substrate binding and reaction kinetics. This study aims to rationally design and engineer PGA variants with improved catalytic efficiency and stability toward β-lactam antibiotics, using an integrated approach of 4D QSAR modeling and neural network-guided mutation prediction.

This study aimed to investigate the therapeutic mechanism of coptisine in rotator cuff injury (RCI) through network pharmacology and experimental validation. This is the first study to examine the role of coptisine in rotator cuff injury (RCI), revealing a novel mechanism by which coptisine inhibits the PI3K/Akt/mTOR pathway, thereby coordinating inflammation resolution and tendon repair.

Protein-Protein Interactions (PPI) are crucial for cellular functions. Computational prediction of protein complexes from PPI networks is essential, yet traditional methods relying solely on network topology often lack biological features. Integrating topological and biological features can enhance prediction accuracy.

The white water lily (Nymphaea alba) is a traditional medicinal plant recognized for its diverse array of bioactive properties. However, its potential in wound healing remains largely unexplored. This study aimed to evaluate the phytochemical profile, cytotoxicity, and wound healing efficacy of Nymphaea alba flower extract (NAFE) using both in vitro and in vivo models, as well as computational network analysis.

Banxia Xiexin Decoction (BXD) has been shown to exert therapeutic effects on Functional dyspepsia (FD). This study aims to investigate the therapeutic mechanisms of BXD in treating FD.

Ovarian cystadenoma (OC) is a common benign tumor in women. Wang's formula for gynecological masses (WGM), a patented traditional Chinese medicine, was reported to have therapeutic potential for OC.

Xiaoqinglong Decoction (XQLD) is a traditional Chinese medicinal formula commonly used to treat chronic urticaria (CU). However, its underlying therapeutic mechanisms remain incompletely characterized. This study employed an integrated approach combining network pharmacology, bioinformatics, molecular docking, and molecular dynamics simulations to identify the active components, potential targets, and related signaling pathways involved in XQLD's therapeutic action against CU, thereby providing a mechanistic foundation for its clinical application.

Microalgae, with their high photosynthetic efficiency and sustainability, hold promise to produce bioactive compounds, chemicals, cosmetics, and biofuels. This study aims to understand the molecular mechanisms of bioactive compounds from microalgae using integrative bioinformatics approaches to identify their potential therapeutic applications.

Excessive phosphorylation of tau protein by the tau-tubulin kinase 1 (TTBK1) enzyme is implicated in the pathogenesis of several neurodegenerative diseases. Based on a comprehensive literature review and availability of the co-crystal structure of TTBK1 in complex inhibitor (pdb id 4BTK), we designed a multiscale computational approach to identify novel hits from the ZINC13 chemical library.

Inflammation is a natural process; however, chronic inflammation may result in numerous health issues. Etoricoxib (ETX), a selective cyclooxygenase-2 (COX-2) inhibitor, serves as an anti-inflammatory agent for various types of arthritis. However, prolonged use of ETX is associated with several adverse effects, including cardiovascular toxicity.

Since the commencement of the COVID-19 pandemic, researchers have been earnestly exploring the capacity of diverse bioactive compounds present in plants to impede the transmission of SARS-CoV-2. Plants have always held a special place in scientific research as invaluable bio-factories capable of producing a diverse array of chemical compounds with promising therapeutic applications. Cichorium intybus is among these plants, known for its rich reservoir of bioactive phytoconstituents with significant potential for variable health benefits.

Chemotherapy remains a primary treatment for stopping cancer cell growth. Unfortunately, resistance to chemotherapy is a challenge that leads to cancer relapse. Overexpression of the antiapoptotic proteins is a major cause of this resistance. BH3 mimetic compounds were developed in this work to deal with this issue by blocking the Bcl-2 antiapoptotic proteins. Currently, only a few BH3 mimetics are approved drugs, and even fewer can effectively target all antiapoptotic Bcl-2 proteins.

Radiation Dermatitis (RD) is a common complication of radiation therapy, with approximately 90% of patients experiencing moderate to severe radiation dermatitis injury after radiotherapy. Jiedu Shengji oil (JDSJY) is a commonly used herbal topical preparation in our hospital, with remarkable clinical efficacy in treating radiation dermatitis. However, the mechanism of JDSJY in treating RD is unclear.

Epidermal growth factor receptor tyrosine kinase [EGFR TK] is a primary target for inhibiting cellular signal transduction in several types of cancer. Numerous EGFR TK inhibitors have been developed and approved as standard therapy for cancer management. However, the development of drug resistance and significant adverse effects have encouraged the search for alternative EGFR TK inhibitors.

Diabetic Retinopathy (DR) is one of the common chronic complications of diabetes mellitus, which has developed into the leading cause of irreversible visual impairment in adults worldwide. The Compound Qilian Tablets (CQLT) were developed in China for the treatment and prevention of DR, but their mechanism of action still needs to be clarified.