Objective: This research aims to study the target specificity of selective bioactive compounds in complexing with the human angiotensin-converting enzyme (hACE2) receptor to impede the severe acute respiratory syndrome coronavirus 2 influx mechanism resulting in cardiac injury and depending on the receptor’s active site properties and quantum tunneling. Materials and Methods: A library of 120 phytochemical ligands was prepared, from which 5 were selected considering their absorption, distribution, metabolism, and excretion (ADMET) and quantitative structure–activity relationship (QSAR) profiles. The protein active sites and belonging quantum tunnels were defined to conduct supramolecular docking of the aforementioned ligands. The hydrogen bond formation and hydrophobic interactions between the ligand–receptor complexes were studied following the molecular docking steps. A comprehensive molecular dynamic simulation (MDS) was conducted for each of the ligand–receptor complexes to figure out the values – root mean square deviation (RMSD) (Å), root mean square fluctuation (RMSF) (Å), H-bonds, Cα, solvent accessible surface area (SASA) (Å 2 ), molecular surface area (MolSA) (Å 2 ), Rg (nm), and polar surface area (PSA) (Å). Finally, computational programming and algorithms were used to interpret the dynamic simulation outputs into their graphical quantitative forms. Results: ADMET and QSAR profiles revealed that the most active candidates from the library to be used were apigenin, isovitexin, piperolactam A, and quercetin as test ligands, whereas serpentine as the control. Based on the binding affinities of supramolecular docking and the parameters of molecular dynamic simulation, the strength of the test ligands can be classified as isovitexin > quercetin > piperolactam A > apigenin when complexed with the hACE2 receptor. Surprisingly, serpentine showed lower affinity (−8.6 kcal/mol) than that of isovitexin (−9.9 kcal/mol) and quercetin (−8.9 kcal/mol). The MDS analysis revealed all ligands except isovitexin having a value lower than 2.5 Ǻ. All the test ligands exhibited acceptable fluctuation ranges of RMSD (Å), RMSF (Å), H-bonds, Cα, SASA (Å 2 ), MolSA (Å 2 ), Rg (nm), and PSA (Å) values. Conclusion: Considering each of the parameters of molecular optimization, docking, and dynamic simulation interventions, all of the test ligands can be suggested as potential targeted drugs in blocking the hACE2 receptor.

Despite significant therapeutic advancements for cancer, an atrocious global burden (for example, health and economic) and radio- and chemo-resistance limit their effectiveness and result in unfavorable health consequences. Natural compounds are generally considered safer than synthetic drugs, and their use in cancer treatment alone, or in combination with conventional therapies, is increasingly becoming accepted. Interesting outcomes from pre-clinical trials using Baicalein in combination with conventional medicines have been reported, and some of them have also undergone clinical trials in later stages. As a result, we investigated the prospects of Baicalein, a naturally occurring substance extracted from the stems of Scutellaria baicalensis Georgi and Oroxylum indicum Kurz, which targets a wide range of molecular changes that are involved in cancer development. In other words, this review is primarily driven by the findings from studies of Baicalein therapy in several cancer cell populations based on promising pre-clinical research. The modifications of numerous signal transduction mechanisms and transcriptional agents have been highlighted as the major players for Baicalein’s anti-malignant properties at the micro level. These include AKT serine/threonine protein kinase B (AKT) as well as PI3K/Akt/mTOR, matrix metalloproteinases-2 & 9 (MMP-2 & 9), Wnt/-catenin, Poly(ADP-ribose) polymerase (PARP), Mitogen-activated protein kinase (MAPK), NF-κB, Caspase-3/8/9, Smad4, Notch 1/Hes, Signal transducer and activator of transcription 3 (STAT3), Nuclear factor erythroid 2-related factor 2 (Nrf2)/Kelch-like ECH-associated protein-1 (Keap 1), Adenosine monophosphate-activated protein kinase (AMPK), Src/Id1, ROS signaling, miR 183/ezrin, and Sonic hedgehog (Shh) signaling cascades. The promise of Baicalein as an anti-inflammatory to anti-apoptotic/anti-angiogenic/anti-metastatic medicinal element for treating various malignancies and its capability to inhibit malignant stem cells, evidence of synergistic effects, and design of nanomedicine-based drugs are altogether well supported by the data presented in this review study.

Coronavirus disease (COVID) is highly contagious, and negligence of it causes high morbidity and mortality globally. The highly infectious viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was abbreviated as COVID-19 (Coronavirus disease 2019) by World Health Organization first time on February 11, 2020, and later on, WHO declared COVID-19 as a global pandemic on 11/3/2020. Epidemiological studies demonstrated that the SARS CoV-2 infects the overall population, irrespective of age, gender, or ethnic variation, but it was observed in clinical studies that older and compromised immunity population is much more prone to COVID-19. SARS-CoV-2 majorly spread through aeration route in droplet form on sneezing and coughing, or by contact when touching eyes, nose or mouth with the infected hands or any other organs, resulting from mild to severe range of SARS-CoV-2 infection. This literature-based review was done by searching the relevant SCI and SCOPUS papers on the pandemic, SARS-CoV-2 and COVID-19, herbal formulation, and Ayurveda from the databases, Academia, Google Scholar, PubMed, and ResearchGate. The present review attempts to recognize the therapeutic strategies to combat COVID-19 because of the current human risk. Indian system of medicine, including herbals, has immense potential in treating and managing various viral infections and provides evidence to utilize Ayurvedic medication to improve immunity. Cumulative research findings suggest that Ayurvedic formulations and herbal immunomodulators (Tino sporacordifolia, Withania somnifera, Crocus sativus, Zafran, Allium sativum, Zingiber officinale, Albizia lebbek, Terminalia chebula, Piper longum, Mangifera indica, Ocimum sanctum, Centella asiatica ) are promising in the treatment of outrageous viral infections without exerting adverse effects. Considering the ancient wisdom of knowledge, the herbal formulations would compel healthcare policymakers to endorse Ayurveda formulations to control the COVID-19 pandemic significantly.

Diphtheria, a vaccine-preventable bacterial infection caused by Corynebacterium diphtheria usually starts with sore throat and fever and often results in breathing difficulties, heart rhythm problems, and rarely membranous pharyngitis. Although nursing these complications can help most people survive diphtheria, but it can be deadly in 5–10% of cases with higher death rates observed in children under 5 years of age or adults above 40. For the year 2022, 92 cases have been reported by seven European countries. Sixty-six of the reported cases presented with cutaneous diphtheria caused by Corynebacterium diphtheria while cases of respiratory diphtheria have also been reported, including one fatal case. The increase in diphtheria cases can be linked to an increased volume of migrants from diphtheria-endemic countries causing transmission of pathogens from countries of origin to recipient countries. Today the authors can treat diphtheria infections by using antibiotics and also prevent the disease with a vaccine. General population should be given awareness and educated in regard to disease prevention and appropriately implement administration of Diphtheria and Tetanus Toxoids and Pertussis Vaccines among people at risk for their own protection and urgently call for an action to eliminate the disease before its further spread as an outbreak.

Hemoglobin A1C (HBA1c) represents the average serological sugar status of T2D patients of the past three months, considered a clinically standard method of studying sugar metabolism. Overexpressing HbA1 can metabolically forecast the risk of different cancers among T2D patients. Based on this, the study aimed to analyze the impact of sugar metabolism in cancer development considering the overexpression of HbA1 as the prognostic biomarker of screening the risks of eight different cancers among the chronic male T2D patients of Bangladesh. Serological analysis of the concentrations of FBS, THABF, creatinine, SC, STGs, HDLC, and LDLC of the T2D patients was conducted in response to their individual HbA1c concentration. Afterward, HbA1 overexpression and promotor-methylation responsible for BLCA, BRCA, CHOL, COAD, LUAD, LUSC, PAAD, and PRAD cancers in the male T2D patients were profiled as the oncoinformatic screening, where the sample types used, individual cancer stages, racial-footprints, gender, age, nodal metastasis, p53-methylations, pancreatitis, diabetes status, smoking behaviors, and survivability status were studied. Finally, the genetic involvement of a group of genes responsible for genetic co-expression of HbA1, endophytic vesicle regulation, antioxidant regulation, and reactive oxygen species based-metabolic regulation in T2D males was identified and comprehensively discussed. The research revealed a significant correlation between BMI and FBS in both the patient and the control groups (p<0.0001). Besides, FBS, THABF, and creatinine were found significantly regulated with their respective HbA1c concentrations (p<0.0001) for each group. The SC, STGs, HDLC, and LDLC regulated ardently and equally for both groups (p<0.0001), while HbA1c ranged from 3.8-5.8% and 5.11-15.8%, for the controls and patients respectively. HbA1 was found interactive with diversified cancer-causing genes, while HbA1 was mostly downregulating with the progressing metastasis. To receive maximum benefits from using HbA1c in clinical profiling of cancer risks among chronic-male T2D patients in minimal time and expense further studies can be needed with a larger sample size.