Molecular dynamics simulation of the interactions between sesamol and myosin combined with spectroscopy and molecular docking studies

The first quarter of the 21st century has remarkably been characterized by a multitude of challenges confronting human society as a whole in terms of several outbreaks of infectious viral diseases, such as the 2003 severe acute respiratory syndrome (SARS), China; the 2009 influenza H1N1, Mexico; the 2012 Middle East respiratory syndrome (MERS), Saudi Arabia; and the ongoing coronavirus disease 19 (COVID-19), China. COVID-19, caused by SARS-CoV-2, reportedly broke out in December 2019, Wuhan, the capital of China's Hubei province, and continues unabated, leading to considerable devastation and death worldwide. The most common target organ of SARS-CoV-2 is the lungs, especially the bronchial and alveolar epithelial cells, culminating in acute respiratory distress syndrome (ARDS) in severe patients. Nevertheless, other tissues and organs are also known to be critically affected following infection, thereby complicating the overall aetiology and prognosis. Excluding H1N1, the SARS-CoV (also referred as SARS-CoV-1), MERS, and SARS-CoV-2 are collectively referred to as coronaviruses, and taxonomically placed under the realm Riboviria, order Nidovirales, suborder Cornidovirineae, family Coronaviridae, subfamily Orthocoronavirinae, genus Betacoronavirus, and subgenus Sarbecovirus. As of 23 September 2021, the ongoing SARS-CoV-2 pandemic has globally resulted in around 229 million and 4.7 million reported infections and deaths, respectively, apart from causing huge psychosomatic debilitation, academic loss, and deep economic recession. Such an unprecedented pandemic has compelled researchers, especially epidemiologists and immunologists, to search for SARS-CoV-2-associated potential immunogenic molecules to develop a vaccine as an immediate prophylactic measure. Amongst multiple structural and non-structural proteins, the homotrimeric spike (S) glycoprotein has been empirically found as the most suitable candidate for vaccine development owing to its immense immunogenic potential, which makes it capable of eliciting both humoral and cell-mediated immune responses. As a consequence, it has become possible to design appropriate, safe, and effective vaccines, apart from related therapeutic agents, to reduce both morbidity and mortality. As of 23 September 2021, four vaccines, namely, Comirnaty, COVID-19 vaccine Janssen, Spikevax, and Vaxzevria, have received the European Medicines Agency's (EMA) approval, and around thirty are under the phase three clinical trial with emergency authorization by the vaccine-developing country-specific National Regulatory Authority (NRA). In addition, 100-150 vaccines are under various phases of pre-clinical and clinical trials. The mainstay of global vaccination is to introduce herd immunity, which would protect the majority of the population, including immunocompromised individuals, from infection and disease. Here, we primarily discuss category-wise vaccine development, their respective advantages and disadvantages, associated efficiency and potential safety aspects, antigenicity of SARS-CoV-2 structural proteins and immune responses to them along with the emergence of SARS-CoV-2 VOC, and the urgent need of achieving herd immunity to contain the pandemic.

Insights into COVID-19 Vaccine Development Based on Immunogenic Structural Proteins of SARS-CoV-2, Host Immune Responses, and Herd Immunity

Inhibitory mechanism of phenolic compounds in rapeseed oil on α-amylase and α-glucosidase: Spectroscopy, molecular docking, and molecular dynamic simulation.

Macrophage infiltration is one of the main pathological features of ulcerative colitis (UC) and ferroptosis is a type of nonapoptotic cell death, connecting oxidative stress and inflammation. However, whether ferroptosis occurs in the colon macrophages of UC mice and whether targeting macrophage ferroptosis is an effective approach for UC treatment remain unclear. The present study revealed that macrophage lipid peroxidation was observed in the colon of UC mice. Subsequently, we screened several main components of essential oil from Artemisia argyi and found that β-caryophyllene (BCP) had a good inhibitory effect on macrophage lipid peroxidation. Additionally, ferroptotic macrophages were found to increase the mRNA expression of tumor necrosis factor alpha (Tnf-α) and prostaglandin-endoperoxide synthase 2 (Ptgs2), while BCP can reverse the effects of inflammation activated by ferroptosis. Further molecular mechanism studies revealed that BCP activated the type 2 cannabinoid receptor (CB2R) to inhibit macrophage ferroptosis and its induced inflammatory response both in vivo and in vitro. Taken together, BCP potentially ameliorated experimental colitis inflammation by inhibiting macrophage ferroptosis. These results revealed that macrophage ferroptosis is a potential therapeutic target for UC and identified a novel mechanism of BCP in ameliorating experimental colitis.

https://www.mdpi.com/1422-0067/23/24/16055/pdf?version=1671507553

β-Caryophyllene Acts as a Ferroptosis Inhibitor to Ameliorate Experimental Colitis

Molecular dynamics simulation and in vitro digestion to examine the impact of theaflavin on the digestibility and structural properties of myosin.

Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2.

Introduction Polypharmacy increases hazard of drug-drug interactions(DDIs), hospitalization, treatment toxicity, and mortality in elderly individuals with cancer. The present study explores and analyzes prevalence and severity of DDIs in geriatric cancer patients subjected to anticancer chemotherapy, their mechanisms, stratification of severity, and correlation between DDI risk and number of medications taken. Methods This was a cross-sectional study conducted between January-July 2019 at the Medical Oncology/Hematology and Radiation-Oncology Departments, All India Institute of Medical Sciences(AIIMS) Rishikesh. The study included a convenience sampling of 126 geriatric cancer patients. Results 126 patients were enrolled in present study. DDIs were identified in 97.6% of elderly cancer patients, and 88.9% had at least one DDI with antineoplastic medications. Highest number of DDIs involving antineoplastic medications in any given patient was 12. DDIs involving medications used for treatment of non-cancerous diseases were observed in 83.3% of patients; highest number of interactions identified in any given patient was 15. Out of 473 interactions, 237(50.1%) DDIs were attributable to pharmacodynamic mechanisms of action. 126(27%) of DDIs involved pharmacokinetic mechanisms and 110(23.6%) involved unknown mechanisms. In this present study, total number of DDIs could be positively correlated with total number of medications and number of health problems. Conclusions Geriatric cancer patients are at high risk of DDIs ascribable to polypharmacy. Physicians may utilize online DDI checking softwares to alert themselves, characterize potential DDIs, and modify medications judiciously. An integrative and algorithmic approach with inclusion of geriatricians, oncologists, cardiologists, general practitioners, and clinical pharmacologists/ pharmacists is imperative to optimize drug therapy.

Prevalence, severity, and nature of risk factors associated with drug-drug interactions in geriatric patients receiving cancer chemotherapy: A prospective study in a tertiary care teaching hospital.

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Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2.

Prevalence, severity, and nature of risk factors associated with drug-drug interactions in geriatric patients receiving cancer chemotherapy: A prospective study in a tertiary care teaching hospital.