The angiotensin-converting enzyme 2 (ACE2) and main protease (MPro), are the putative drug candidates for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). In this study, we performed 3D-QSAR pharmacophore modeling and screened 1,264,479 ligands gathered from Pubchem and Zinc databases. Following the calculation of the ADMET properties, molecular docking was carried out. Moreover, the de novo ligand design was performed. MD simulation was then applied to survey the behavior of the ligand-protein complexes. Furthermore, MMPBSA has utilized to re-estimate the binding affinities. Then, a free energy landscape was used to find the most stable conformation of the complexes. Finally, the hybrid QM-MM method was carried out for the precise calculation of the energies. The Hypo1 pharmacophore model was selected as the best model. Our docking results indicate that the compounds ZINC12562757 and 112,260,215 were the best potential inhibitors of the ACE2 and MPro, respectively. Furthermore, the Evo_1 compound enjoys the highest docking energy among the designed de novo ligands. Results of RMSD, RMSF, H-bond, and DSSP analyses have demonstrated that the lead compounds preserve the stability of the complexes’ conformation during the MD simulation. MMPBSA data confirmed the molecular docking results. The results of QM-MM showed that Evo_1 has a stronger potential for specific inhibition of MPro, as compared to the 112,260,215 compound.

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In this work, Mn2O3/Fe2O3 (MFO) was synthesized and used to activate monopersulfate (MPS) for the degradation of ciprofloxacin (CIP). The effect of several parameters was studied on CIP degradation. Under the optimum conditions (pH = 6.3 (natural pH), MFO = 300 mg/L and MPS = 2 mM), around 92% of CIP was decomposed. Nitrite, phosphate and bicarbonate ions had a strong inhibitory effect on the MFO/MPS process while the effect of chloride and nitrate ions was neutral. The catalytic activity of MFO was also studied by other chemical oxidants such as peroxydisulfate, periodate, hydrogen peroxide, percarbonate and peracetic acid. Scavenging tests showed that the role of sulfate radicals is more than hydroxyl radicals. MFO exhibited high catalytic activity in four recycling with insignificant leaching of Mn and Fe. During CIP oxidation, 45.5% carbon mineralization occurred and antibacterial activity of treated solution CIP was reduced. Finally, MFO/MPS was applied on actual wastewater (hospital effluent) and the results showed that MFO/MPS can be considered as a practical method for the treatment of contaminated water with emerging pollutants.

Background COVID-19 was discovered in February in China. Due to the high prevalence of the disease, early detection and rapid isolation of patients are the vital points for controlling the outbreak. The purpose of this study was to determine the correct location of chest CT scan in the diagnosis of COVID-19. Main text The current study is a systematic review and meta-analysis. 2959 papers were found in all national and international databases. The study has been reported based on the PRISMA checklist. All analyses were done by CMA Ver. 2 software. The statistical analysis results show that the GGO observation level in the available shape was 46% in CT scan results, and the consolidation observation level in the general form was 33% in CT scan results. Pleural effusion was 7%, and linear opacity observation level was 24% in CT scan results in the general form. The CT scan test sensitivity level was gained 94.7%, and PCR test sensitivity level was achieved as 94.8%. This level was 89% in the early stage. Conclusion The chest CT has about 24% higher diagnostic sensitivity than the PCR test, in the early stage. GGO revealed a declining process and also indicates that GGO is an early symptom of the disease in CT scan. Linear opacity is the reason behind the initial dyspnea in coronavirus suffering patients referring to the medical centers. The extra-pulmonary lesions increase in the last stage of the disease that makes the patient’s worse.

Ionizing radiation has various applications, including uses in medicine, industry, agriculture, and research. However, ionizing radiation is accompanied by side effects in normal radiosensitive tissues. Probiotics as natural radioprotective agents can protect normal tissues from ionizing radiation. In this regard, this study aimed to investigate the effect of Lactobacillus species on apoptosis-related genes BCL2, BAX, and caspase 3 (CASP3) in the testes of gamma-irradiated rats.METHODS: A total of 30 male Wistar rats were involved in this study. The animals received the whole-body radiation with the dose rate of 2 Gy gamma-ray and were orally gavaged with 0.2 mL of 1×10 10 Lactobacillus species in phosphate-buffered saline (PBS) for 4 weeks. Then, the relative gene expression levels of BCL2, BAX, and CASP3 in the testis were assessed by using the quantitative realtime polymerase chain reaction (qRT-PCR).RESULTS: Compared with the control group, radiation significantly downregulated the BCL2 and upregulated the BAX and CASP3 genes (p<0.0001). However, Lactobacillus species significantly reversed these effects.CONCLUSION: All in all, according to our results, employing Lactobacilli probiotics as a natural radioprotector may protect radiosensitive tissue from damage.