Recent research on artificial intelligence indicates that machine learning algorithms can
auto-generate novel drug-like molecules. Generative models have revolutionized de novo …

Drug-resistant bacteria pose a serious threat to human health worldwide. Current antibiotics
are losing efficacy and new antimicrobial agents are urgently needed. Living organisms are …

Abstract Objectives Coronavirus disease 2019 (COVID‐19) is rapidly spreading worldwide.
Lianhua Qingwen capsule (LQC) has shown therapeutic effects in patients with COVID‐19 …

Abstract Purpose Huashi Baidu formula (HSBDF) was developed to treat the patients with
severe COVID-19 in China. The purpose of this study was to explore its active compounds …

Molecular simulation methods, such as molecular docking, molecular dynamic (MD)
simulation, and quantum chemical (QC) calculation, have become popular as …

Aims The present study aimed to investigate the effect of nano selenium, sildenafil, and their
combination on inflammation, oxidative stress, and apoptosis in streptozotocin-induced …

Background: Osteoarthritis (OA) is a degenerative disease which serious affects patients.
Ligusticum chuanxiong (CX) has been shown to have a certain curative effect on …

In this work, quantum chemical simulations based on density functional theory (DFT) were
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …

Density functional theory (DFT) quantum chemical computations were used to explore the
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …

Enzymes are the natural catalysts that execute biochemical reactions upholding life. Their
natural effectiveness has been fine-tuned as a result of millions of years of natural evolution …