Current Computer - Aided Drug Design - Volume 20, Issue 7, 2024

BackgroundThe coronavirus helicase NSP13 plays a critical role in its life cycle. The found NSP13 inhibitors have been tested only in vitro but they definitely have the potential to become antiviral drugs. Thus, the search for NSP13 inhibitors is of great importance.ObjectivesThe goal of the present work was to develop a general approach to the design of ligands of coronaviral NSP13 helicase and to propose on its basis pote Read More

BackgroundResearch on potential therapeutic targets and new mechanisms of action can greatly improve the efficiency of new drug development.AimsPolygenic genetic diseases, such as diabetes, are caused by the interaction of multiple gene loci and environmental factors.ObjectivesIn this study, a disease target identification algorithm based on protein recognition is proposed.Materials and MethodsI Read More

BackgroundICMT (isoprenylcysteine carboxyl methyltransferase) is an enzyme that plays a key role in the post-translational modification of the K-Ras protein. The carboxyl methylation of this protein by ICMT is important for its proper localization and function. Cysmethynil (2-[5-(3-methylphenyl)-l-octyl-lH-indolo-3-yl] acetamide) causes K-Ras mislocalization and interrupts pathways that control cancer cell growth an Read More

BackgroundNardostachys chinensis is an herbal medicine widely used in the treatment of atrial fibrillation (AF), but the mechanism is unclear.ObjectiveTo explore the molecular mechanism of N. chinensis against AF.MethodsThe TCMSP was used to screen the active N. chinensis compounds and their targets. Differentially expressed genes (DEGs) for AF were identified using open-access databases. Using Venn dia Read More

BackgroundRecent epidemic survey data have revealed a globally increasing prevalence of autism spectrum disorders (ASDs). Currently, while Western medicine mostly uses a combination of comprehensive intervention and rehabilitative treatment, patient outcomes remain unsatisfactory. Polygala-Acorus, used as a pair drug, positively affects the brain and kidneys, and can improve intelligence, wisdom, and awareness; ho Read More

BackgroundHelicobacter pylori (HP) infection could lead to various gastrointestinal diseases. Urease is the most important virulence factor of HP. It protects the bacterium against gastric acid.ObjectivesTherefore, we aimed to design urease inhibitors as drugs against HP infection.MethodsThe DrugBank-approved library was assigned with 3D conformations and the structure of the urease was prepared. Using a re-docking strat Read More

BackgroundIn China, Niuxi-Mugua formula (NMF) has been widely used to prevent and treat coronavirus disease 2019 (COVID-19). However, the mechanism of NMF for treating COVID-19 is not yet fully understood.ObjectivesThis study aimed to explore the potential mechanism of NMF for treating COVID-19 by network pharmacology, computational biology, and surface plasmon resonance (SPR) verification.Materials and M Read More

BackgroundPeople of all nationalities and social classes are now affected by the growing issue of hypertension. Over time, there has been a consistent rise in the fatality rate. A range of therapeutic compounds, on the other hand, are often used to handle hypertension.ObjectivesThe objectives of this study are first to design potential antihypertensive drugs based on the DHP scaffold, secondly, to analyse drug-likeness Read More