Benchmarking different docking protocols for predicting the binding poses of ligands complexed with cyclooxygenase enzymes and screening chemical libraries.

Introduction: Non-steroidal anti-inflammatory drugs (NSAIDs) constitute an important class of pharmaceuticals acting on cyclooxygenase COX-1 and COX-2 enzymes. Due to their numerous severe side effects, it is necessary to search for new selective, safe, and effective anti-inflammatory drugs. design of novel therapeutics plays an important role in nowadays drug discovery pipelines.

In-vitro and in-silico anti-HSV-1 activity of a marine steroid from the jellyfish Cassiopea andromeda venom.

In this study, we investigated the potential in vitro anti-HSV-1 activities of the Cassiopea andromeda jellyfish tentacle extract (TE) and its fractions, as well as computational work on the thymidine kinase (TK) inhibitory activity of the identified secondary metabolites. The LD50, secondary metabolite identification, preparative and analytical chromatography, and in silico TK assessment were performed using the Spearman-Karber, GC-MS, silica gel column chromatography, RP-HPLC, LC-MS, and docking methods, respectively. The antiviral activity of TE and the two purified compounds C and C against HSV-1 in Vero cells was evaluated by MTT and RT-PCR assays.

SARS-CoV-2 infection and increasing autoimmune disorders among ICU-hospitalized COVID-19 patients.

Introduction: In acute conditions, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes multi-organ damage due to the induction of inappropriate immune responses, particularly lung tissue fibrosis. To evaluate the consequence of the deterioration of the immune system, autoimmune markers were assessed.

Methods: In a case-control study, 108 patients with coronavirus disease 2019 (COVID-19) were admitted to the intensive care unit (ICU), and 158 outpatients with mild clinical symptoms, with SARS-CoV-2 reverse transcription quantitative polymerase chain reaction (RT-qPCR) positive tests, were included for comparison.

Adverse events following immunisation with the first dose of sputnik V among Iranian health care providers.

Purpose: Since late 2019, the novel coronavirus disease has been a global concern, and alongside preventive strategies, including social distancing and personal hygiene, vaccination is now the primary hope for controlling the pandemic. Sputnik V is an adenovirus vector vaccine used against coronavirus disease 2019 (COVID-19) among Iranian health care providers, and there is a lack of information regarding the Adverse Events Following Immunisation (AEFI) by Sputnik V among the Iranian population. The present study aimed to evaluate AEFI by Sputnik V vaccine among Iranian population.