Current Computer - Aided Drug Design - Volume 19, Issue 5, 2023

Background: Predicting drug-target interactions (DTIs) is an important topic of study in the field of drug discovery and development. Since DTI prediction in vitro studies is very expensive and time-consuming, computational techniques for predicting drug-target interactions have been introduced successfully to solve these problems and have received extensive attention. Objective: In this paper, we provided a summary Read More

Background: Rheumatoid arthritis (RA) is an inflammatory autoimmune disease that affects the synovial joints. Nearly 1.6 billion patients are affected by RA worldwide and the incidence of RA is about 0.5 to 1%. Recent studies reveal that immune cell responses and secretion of inflammatory factors are important for the control of RA. Methods: In this study, a set of 402 phytochemicals with anti-inflammatory pro Read More

Aim: To provide new methods and ideas for the clinical application of integrated traditional Chinese and Western medicine in the treatment of esophageal cancer. Background: Traditional Chinese medicine compound Kushen injection (CKI) has been widely used in the clinic with adjuvant radiotherapy and chemotherapy. However, the mechanism of action of CKI as adjuvant therapy for esophageal cancer has not yet been Read More

Background: Amphotericin B is a gold-standard drug, particularly for the treatment of systemic fungal infections. However, its low solubility and permeability limit its application. To improve its bioavailability, AmB may be conjugated with various water-soluble auxiliary groups. Methods: Custom R group Enumeration was used at the designated sites of Amphotericin B. The designated sites taken into consideration are the Read More

Background: The rapidly widespread SARS-CoV-2 infection has affected millions worldwide, thus becoming a global health emergency. Although vaccines are already available, there are still new COVID-19 cases daily worldwide, mainly due to low immunization coverage and the advent of new strains. Therefore, there is an utmost need for the discovery of lead compounds to treat COVID-19. Objective: Considering the relev Read More