Analysis and prediction pathways of natural products and their cytotoxicity against HeLa cell line protein using docking, molecular dynamics and ADMET.

Natural product such as flavonoids and their derivatives have a discernible capability to inhibit tumor formation and the growth of cancer cell, which have a vital link between diet and chronic disease prevention. Several plants and spices that contain flavonoid derivatives have been used in traditional medicine as disease preventative and therapeutic agents. Therefore, flavonoids could be used as chemotherapeutic drugs, indicating their potential clinical utility in cancer treatment. The purpose of this research was to discover and produce innovative pharmaceuticals from natural sources by introducing structural changes into flavonoids' backbones and changing their structures to improve biological activity and anticancer effects. In the current study, it was expected that the percent unbound values for the 15 compounds in human plasma would be low, ranging between 0.188 and 0.391. However, all compounds have a safe range and are not toxic to the brain. Compounds 2, 10, and 13 were shown to be permeable to the CNS (log PS > -3), but all other compounds had difficulty penetrating the CNS. Furthermore, all compounds had a low total clearance, ranging from 0.038 to 1.216 ml/min/kg, indicating that these compounds have a long half-life. None of the compounds caused skin sensitization (SS), and only compounds 1, 11, and 12 are expected to be AMES-positive, suggesting that the other compounds are not mutagenic. The result of the study showed based on the Drug-likeness and ADMET studies, only 3 compounds, including 3, 4, and 15, have a good pharmacokinetics propriety, the lowest toxicity, and good binding affinity towards Caspase 3 V266APDB (ID: 5I9B) as potential inhibitor candidates for the HeLa cell line, they have a low total clearance property and no AMES mutagenicity or hERG inhibition properties. These compounds (3,4,15) were examined to act as new cytotoxic drug candidates and would have an interest as starting point for designing compounds against the HeLa cell line.Communicated by Ramaswamy H. Sarma.

Association between ABO blood groups and the risk of infection with SARS-CoV-2 in Iraq.

OBJECTIVE: The primary goals of this research were to analyze the relationship between ABO blood types and the severity of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection and investigate the effect of vaccination in Iraq. METHODS: Data and outcomes were gathered from the medical records of 200 patients. Patients were categorized by blood group and vaccination status in the analysis. RESULTS: In total, 200 hospitalized patients (125 men and 75 women) with confirmed SARS-CoV-2 infection and blood group (ABO) and clinical data were enrolled. Of the 200 patients, 155 (77.5%) were vaccinated against SARS-CoV-2. The results illustrated that 25 patients died, which might have been attributable to a lack of vaccination or older age. Our analysis revealed that blood group O individuals were much less likely to be infected by SARS-CoV-2 than non-O subjects, whereas blood group A individuals carried a higher risk of infection. CONCLUSIONS: Our findings illustrated that immunization significantly reduces COVID-19 risk across all age groups, but there has been an increase in the number of cases because of decreased vaccine efficacy in older patients and persons with comorbidities. However, 45% vaccination coverage lowered the outbreak's peak.

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents.

Flavonoids contain pharmacological effects that help to protect cells from damage. However, the anticancer activity of flavonoids is related to their modulation of signal transduction pathways within cancer cells. Natural substances such as flavonoids have immune-stimulating anti-tumor effect that could lower breast cancer risk. However, various diseases included Alzheimer's and cancer disease are associated with flavonoids intake due to their ability as antioxidant agent to alter essential cellular enzyme's function. Therefore, through interaction between flavonoids and Cytochrome P450 (CYP) family enzymes led to make them chemopreventive agents for breast cancer. In this analysis, the chemo-informatics properties of 5 selective flavonoid derivatives and their efficiency as anti-breast cancer drugs were evaluated. Flavonoid ligands were docked with the predicted protein, which is human placental aromatase complexes with exemestane, a breast cancer drug (3S7S). Based on various docking energies, the molecular characteristics and bioactivity score of the following components, C15H12O6 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one and C15H12O5 5,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one showed greatest molecular properties and bioactivity docking scores of -8.633117 and -8.633117 kcal/mol respectively. Therefore, both compounds could be considered antitumor agent.

The Impact of COVID-19 on Iraqi Community: a descriptive study based on data reported from the Ministry of Health in Iraq.

INTRODUCTION: Coronavirus is a new pandemic disease that has emerged in Wuhan, China, and then spreads around the world. The cases number of the COVID-19, which have been daily reported in Iraq, has risen slowly. However, no confirmed study has been undertaken to evaluate the situation of the COVID-19 in concerning the confirmed cases, death cases, and recovered. METHODOLOGY: The current study is undertaken to describe and assess the COVID-19 of the present situation in Iraq out of the range of the confirmed, deaths and recovered cases from the date 21 February to 30 April 2020 in Iraq. RESULTS: The study findings have revealed that there is a gradual increase of COVID-19 cases onwards until the top peak in 7th Apr. in which the cases reach 684, then decrease regularly. The total infected people of the study scope is 2085 persons according to the Ministry of Health in Iraq, while the World Health Organization (WHO) states 2003 person. The spatial distribution quantile map showed the hot spots in the province of Babylon, Maysan, and Diyala. However, less was found in three provinces (Nineveh, Salahaddin, and Al Anbar). The result shows that 39% recovered and 3% death cases out of total infected people. CONCLUSIONS: COVID-19 in Iraq comes to be limited via the procedures of Iraqi government. However, the infected people will be increased gradually and many international reports that predict the end of this pandemic in the world will be doubtful as there are many vaccines developed and under development which led to reduce to effect of this pandemic.

Synthesis and liquid crystalline properties of new triazine-based π-conjugated macromolecules with chiral side groups.

In this study, we reported the synthesis of a new tribranched macromolecule liquid crystal with triazine in the centre. The central triazine core is bonded via sequences of Sonigashira coupling to 3 triazine unites through acetylenic bridges. The triazines at the periphery are substituted with 2 chiral citronellyloxy side groups. The salt of the resulting star-shaped macromolecule, which was oily at room temperature, with 4-dodecyloxybenzoic acid at 1:1 ratio exhibited a Smectic C (SmC) mesophase. The liquid crystalline properties of organic salt were investigated using DSC (differential scanning calorimetry) and POM (polarizing optical microscopy).