Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations.

Considering the current dramatic and fatal situation due to the high spreading of SARS-CoV-2 infection, there is an urgent unmet medical need to identify novel and effective approaches for prevention and treatment of Coronavirus disease (COVID 19) by re-evaluating and repurposing of known drugs. For this, tomatidine and patchouli alcohol have been selected as potential drugs for combating the virus. The hit compounds were subsequently docked into the active site and molecular docking analyses revealed that both drugs can bind the active site of SARS-CoV-2 3CLpro, PLpro, NSP15, COX-2 and PLA2 targets with a number of important binding interactions. To further validate the interactions of promising compound tomatidine, Molecular dynamics study of 100 ns was carried out towards 3CLpro, NSP15 and COX-2. This indicated that the protein-ligand complex was stable throughout the simulation period, and minimal backbone fluctuations have ensued in the system. Post dynamic MM-GBSA analysis of molecular dynamics data showed promising mean binding free energy 47.4633 ± 9.28, 51.8064 ± 8.91 and 54.8918 ± 7.55 kcal/mol, respectively. Likewise, in silico ADMET studies of the selected ligands showed excellent pharmacokinetic properties with good absorption, bioavailability and devoid of toxicity. Therefore, patchouli alcohol and especially, tomatidine may provide prospect treatment options against SARS-CoV-2 infection by potentially inhibiting virus duplication though more research is guaranteed and secured.

Anthelmintic and antimicrobial activity of Indigofera oblongifolia leaf extracts.

Due to the endless emergence of drug resistant pathogens, there is a constant need for new therapeutic agents for clinical use. The identification of active components in natural products and determining the efficacy of these active components has become the current focus of pharmacological research. The present study aimed to evaluate the anthelmintic and antimicrobial activities of Indigofera oblongifolia leaf extract (ILE) against the earthworm Allolobophora caliginosa, the gram-positive bacteria (Bacillus cereus, Streptococcus pneumoniae, and Staphylococcus aureus), the gram-negative bacteria (Klebsiella pneumoniae, Pseudomonas aeruginosa and Escherichia coli) and the yeast Candida albicans. Methanolic extract of I. oblongifolia leaf was obtained and the total phenolics and flavonoids in ILE were determined. The anthelmintic study was carried out to determine the time to paralysis and time to death of worms using three doses (100, 200, and 300 mg/mL) of ILE. Also, Kirby-Bauer disk diffusion susceptibility method was used to determine the antimicrobial activity of ILE. The results showed that ILE induces paralysis and death of A. caliginosa at all concentration tested faster than the reference drug, Albendazole. Additionally, ILE exhibited prominent antimicrobial activity against all gram-positive bacteria tested but almost no significant activity against the gram-negative bacteria, except K. pneumoniae. ILE showed close similarity to the spectrum of chloramphenicol and cefoxitin activities. Furthermore, C. albicans was highly susceptible to the leaf extracts. Our results showed that ILE is an effective anthelmintic and antimicrobial agent.

Some Socioeconomic Factors and Lifestyle Habits Influencing the Prevalence of Obesity among Adolescent Male Students in the Hail Region of Saudi Arabia.

A cross-sectional study was conducted to investigate the effect of some socioeconomic factors and lifestyle habits on the prevalence of obesity among adolescent male students in the Hail region, Saudi Arabia. A questionnaire was filled by 1495 male adolescents distributed among 12 schools in the Hail region. Body weight and height were taken, and the Z-score of students was measured using Anthroplus software with a cutoff 1-2 and +2 standard deviations to determine overweight and obesity, respectively. The study revealed that 21.3% of students were overweight and 27% were obese, respectively. There was a negative association between family size of >8 and obesity (OR: 0.68, CI: 0.48-0.92, p = 0.05). Family income of <5000 SR was negatively associated with obesity (OR: 0.59, CI: 0.36-0.97, p = 0.03). Whether a subject's mother worked (odds ratio (OR): 1.43, confidence interval CI: 1.03-1.99, p = 0.03) as well as the subject's mother's education-whether she can read and write, has a middle school degree, or has done postsecondary studies-were positively associated with obesity. Exercise, regardless of the duration, was negatively associated with obesity. In addition, sleeping <6 h/day had a positive association with obesity. CONCLUSION: a >8 family size and a low family income were negatively associated with obesity, while having an educated and working mother was positively associated with obesity.