Current Computer - Aided Drug Design - Volume 20, Issue 4, 2024

The COVID-19 pandemic is raising a worldwide search for compounds that could act against the disease, mainly due to its mortality. With this objective, many researchers invested in the discovery and development of drugs of natural origin. To assist in this search, the potential of computational tools to reduce the time and cost of the entire process is known. Thus, this review aimed to identify how these tools have Read More

Computer-based modelling and simulation are developing as effective tools for supplementing biological data processing and interpretation. It helps to accelerate the creation of dosage forms at a lower cost and with the less human effort required to conduct the work. This paper aims to provide a comprehensive description of the different computer simulation models for various drugs along with their outcomes. The data used ar Read More

Background: Aromatase inhibitors are used in the treatment of breast cancer as they are effective in decreasing the concentration of estrogen. As SNPs impact the efficacy or toxicity of drugs, evaluating them with mutated conformations would help in identifying potential inhibitors. In recent years, phytocompounds have been under scrutiny for their activity as potential inhibitors. Objective: In this study, we have evaluated Ce Read More

Background: Bladder cancer (BCa) is the most common malignancy of the urinary system. Inflammation is critical in the occurrence and development of BCa. The purpose of this study was to identify key genes and pathways of inflammatory bowel disease in BCa through text mining technology and bioinformatics technology and to explore potential therapeutic drugs for BCa. Methods: Genes associated with BCa and Read More

Introduction: Skin cancer is the most common type of cancer caused by the uncontrolled growth of abnormal cells in the epidermis and the outermost skin layer. Aim: This study aimed to study the anti-skin cancer potential of [6]-Gingerol and 21 related structural analogs using in vitro and in silico studies. Methods: The ethanolic crude extract of the selected plant was subjected to phytochemical and GC-MS analysis to c Read More

Background: Breast cancer (BC) is the second-leading cause of cancer-related fatalities in women after lung cancer worldwide. The development of BC is significantly influenced by estrogen receptors (ERs). The problem with current cancer treatments is selectivity, target specificity, cytotoxicity, and developing resistance. Thiazole scaffolds are gaining popularity in drug discovery due to their broad range of biological activity. It ha Read More

Background: The key active components and potential molecular mechanism of Gancao Fuzi decoction (GFD) in the treatment of cold-dampness obstruction-type knee osteoarthritis (KOA) remain unclear. Objectives: To explore the mechanism of GFD in the treatment of cold-dampness obstruction syndrome-type KOA by network pharmacology. Methods: The potential active components and targets of the four herbs in G Read More

Background: Non-small-cell lung cancer (NSCLC) is one of the most prevalent malignancies and poses a significant threat to human health. Qing-Jin-Hua-Tan (QJHT) decoction is a classical herbal remedy that has demonstrated therapeutic effects in various diseases, including NSCLC, and can improve the quality of life of patients with respiratory conditions. However, the mechanism underlying the effect of the QJHT decoction o Read More

Background: Rheumatoid Arthritis (RA) is a chronic autoimmune disease with various symptoms in patients. Duhuo Jisheng Decoction (DHJSD) has been used to treat RA in China for a long history as a classic TCM formula. However, the underlying pharmacological mechanism still needs to be elucidated. Purpose: In the current study, we combined network pharmacology with molecular docking to investigate the potential mech Read More

Background: Diabetes mellitus is a metabolic disorder where insulin secretion is compromised, leading to hyperglycemia. DPP-4 is a viable and safer target for type 2 diabetes mellitus. Computational tools have proven to be an asset in the process of drug discovery. Objective: In the present study, tools like structure-based virtual screening, MM/GBSA, and pharmacokinetic parameters were used to identify natural terpenoids Read More