Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2.

We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COVID-19 and identify promising new targets that merit further investigation. In addition, the epoxidation of Parthenolide 1 using peracids, has been scrutinized within the MEDT at the B3LYP/6-311(d,p) computational level. DFT results showed a high chemoselectivity on the double bond C3[bond, double bond]C4, in full agreement with the experimental outcomes. ELF analysis demonstrated that epoxidation reaction took place through a one-step mechanism, in which the formation of the two new C-O single bonds is somewhat asynchronous.

MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2.

The molecular electronic density theory (MEDT) was invested to elucidate the chemo-, regio- and stereo-selectivity of the 1,3-dipolar cycloaddition between Diazomethane (DZM) and Psilostachyin (PSH). The DFT method at B3LYP/6-31 + G (d,p) level of theory was used. Reactivity indices, transition structures theory, IGM and ELF analysis were employed to reveal the mechanism of the reaction. The addition of DZM to PSH takes place through a one-step mechanism and an asynchronous transition states. Eight possible addition channels of reaction were investigated (addition of C (sp2) to Diazomethane at C4, C5, C6 or C7). The addition of C (sp2) at C5 leading to P1 product is the preferred channel. The addition of ether does not affect the chemo-, regio- and stereo-selectivity of the reaction. Analysis of transfer of charges along the IRC path associated with the P1 product shows a polar character for the studied reaction. We have also used the noncovalent interaction (NCI) which is very helpful to reveal the most favored addition channel of the reaction, by analyzing the weak interactions in different TSs. Finally, we investigate about the potential of inhibition of some pyrazoline compounds against COVID-19-Mpro by performing a molecular docking calculations.

[Cutaneous leishmaniasis in the military hospital Moulay Ismaïl of Meknes (Morocco): about 49 cases diagnosed between 2005 and 2011]. / La leishmaniose cutanée à l'hôpital militaire Moulay Ismaïl de Meknès (Maroc) : à propos de 49 cas diagnostiqués entre 2005 et 2011.

An increase in the number of cases of cutaneous leishmaniasis has been observed, in recent years, in Morocco. We tried, through a series of 49 cases collected from the dermatology department at the military hospital Moulay Ismail of Meknes, to clarify the epidemiological, clinical and evolutionary aspects of the reported cases. We recorded for each patient: age, sex, geographic origin and the period before consultation. We have also noted the number of lesions, their location, and their clinical aspects. Finally, we recorded results of direct examination in search of the parasite, treatment and post treatment evolution. The sex ratio was 11. The average age was 35.6 years. The average period of consultation was 3.8 months. Eighty-six percent of cases (n=42) were from the region extending from south to south-east of the atlas. The average number of lesions per patient was 4.46 (from 1 to 40). Thirty-seven percent of cases (n=18) had single lesions and 63% (n=31) multiple lesions. There was a polymorphism of clinical aspects of lesions with predominant of ulcerative crusting aspects observed in 55.1% of cases (n=27). Face localization was observed in 20.4% of cases (n=10). Ninety-two percent of cases (n=45) had involvement of the upper limbs and/or lower. Direct examination was positive in 65% of cases (n=32). The treatment was based on meglumine antimoniate associated in three quarters of cases with cryotherapy using liquid nitrogen. The outcome was favorable for all patients. We observed an increase in the number of cases in 2011 and especially those with multiple lesions followed by a decline in 2011.