Aim: COVID-19 is a global health threat. Therapeutics are urgently needed to cure patients severely infected with COVID-19. Objective: to investigate potential candidates of nsp12 inhibitors by searching for druggable cavity pockets within the viral protein and drug discovery. Methods: A virtual screening of ZINC natural products on SARS-CoV-2 nsp12's druggable cavity was performed. A lead compound with the highest affinity to nsp12 was simulated dynamically for 10 ns. Results: ZINC03977803 was nominated as the lead compound. The results showed stable interaction between ZINC03977803 and nsp12 during 10 ns. Discussion: ZINC03977803 showed stable interaction with the catalytic subunit of SARS-CoV-2, nsp12. It could inhibit the SARS-CoV-2 life cycle by direct interaction with nsp12 and inhibit RdRp complex formation.

Background and objectives: Atopic dermatitis is a chronic inflammatory allergic disease that specifically affects the skin. The incidence of this disease is influenced by genetic and physical stimuli, hormones, stress and food and inhalant allergens. Given the increasing prevalence of atopic dermatitis, it is important to identify food and inhalant allergens associated with the disease. The purpose of this study was to evaluate prevalence of sensitization to food and inhalant allergens in children with atopic dermatitis. Methods: This cross-sectional study was performed on 56 children (29 males and 27 females) with atopic dermatitis who were referred to the Dezyani Asthma and Allergy Clinic in Gorgan between 2016 and 2017. Atopic dermatitis was confirmed via the Prick test. Data were analyzed using SPSS 16 at a significant level of 0.05. Results: Average age of the subjects was 4.26 ± 3.79 years. The most common inhalant allergens were mite (35.7%) and salt grass (3.6%) and the most common food allergens were egg white (35.7%) and cow's milk (26.8%). Conclusion: Considering the high prevalence of food allergy in the studied population, it is necessary to reduce the severity of allergic reactions and its subsequent treatment costs by observing the principles of a healthy diet and lifestyle.

Background: The severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) is a grave global threat causing Coronavirus Disease 2019 (COVID-19). The therapeutics are urgently needed to cure patients severely infected with COVID-19. The aim of the study was to investigate for potential candidates of nsp12 inhibitors by searching for druggable cavity pockets within the viral protein and drug discovery.Methods: The crystallographic structure of SARS-CoV-2 nsp12 was searched for strong druggable cavity pockets and pharmacophore features by the CavityPlus server. The features were selected for high-throughput screening (HTS) of a chemical library of ZINC natural products and hit identification database by ZINCPharmer. Autodock Vina was furthered utilized for estimation of hits' affinities to nsp12. A lead compound with the highest affinity to nsp12 was simulated dynamically by GROMACS for 10 nanoseconds (ns) to measure the hit stability in complex with nsp12 and conformational changes.Results: 1 of 6 cavities with the highest score was selected for extraction of pharmacophore features and hit-identification. 9 pharmacophores were screened, and a total of unique 1274 hits were identified. One compound, ZINV03977803, with an -11.0 Kcal.mol-1 affinity was selected as the lead compound for molecular dynamic simulation (MDS). The results showed stable interaction between ZINV03977803 and nsp12 during 10 ns of simulation. The room-mean-square of deviation (RMSD) measure showed dramatically high conformational changes in the complex of ZINV03977803 and nsp12 compare two the viral proteins alone.Conclusions: The lead compound ZINV03977803 showed stable interaction with higher potential and hydrogen bonding with the catalytic subunit of SARS-CoV-2, nsp12. It could also inhibit the SARS-CoV-2 life cycle by direct interaction with nsp12 and inhibits RdRp complex formation.

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