ABSTRACT
Abstract: PhOMe-salophen (1b) (salophen is N,N-bis(salycilidene)-1,2-phenylenediamine with two tert-butyl on each ring) and Cu(II) complex with PhOMe-salophen (1c) have been synthesized and characterized using various tools, including X-ray diffraction for the Cu(II)-complex (1c, C43H52CuN2O3)). The copper complex has been obtained by Cu2+ templated approach using 1b. PhOMe-salophen (1b) has been obtained in reasonably high yield using a mixture of the Schiff-base, 1a, Pd(OAc)2, PPh3, Na2CO3, 4-methoxyphenylboronic acid in benzene. We focus in this research work on the electronic and structural properties of the Cu–Schiff base complex. The tetra-coordinate τ4 index was calculated, indicating almost a perfect square planner in agreement with X-ray diffraction results. MEP reveals the maximum positive regions in 1/-associated with the azomethine and methoxyphenyl C–H bonds with an average value of 0.03 a.u. Hirshfeld surface analysis (HSA) was also studied to highlight the significant inter-atomic contacts and their percentage contribution through 2D Fingerprint plot. In a fair comparative molecular docking study, 1b and 1c were docked together with N-[{(5-methylisoxazol-3-yl)-carbonyl}alanyl}-l-valyl]-N1-((1R,2Z)-4-(benzyloxy)-4-oxo-1-[{(3R)-2-oxopyrrolidin-3-yl}methyl]but-2-enyl)-l-leucinamide, N3 against main protease Mpro, (PDB code 7BQY) using the same parameters and conditions. Interesting here to use the free energy, in silico, molecular docking approach, which aims to rank our molecules with respect to the well-known inhibitor, N3. The binding scores of 1b, 1c, N3 are –7.8, –9.0, and –8.4 kcal/mol, respectively. These preliminary results propose that ligands deserve additional study in the context of possible remedial agents for COVID-19. © 2022, Pleiades Publishing, Ltd.
ABSTRACT
Objective: Currently, there is limited data regarding the implications of infection with COVID-19 on reproductive or pregnancy outcomes. Given the lack of knowledge, the American Society for Reproductive Medicine (ASRM) released recommendations on March 17th, 2020 for reproductive health providers to guide clinical practice during this global pandemic. The primary objective of this study was to determine practice preparedness, clinical changes, compliance with ASRM recommendations, and patient/reproductive health provider reactions in response to the COVID-19 pandemic. The secondary objective was to assess whether these changes will alter the practice patterns of reproductive health providers in the future. Design: Survey study distributed nationally to American reproductive health providers and practice staff between April 13th to May 19th, 2020. Materials and Methods: The survey was distributed using social media platforms and subspecialty specific list-servs utilized by reproductive health providers. To ensure survey question face validity, expert review and interim analysis of the responses was conducted. Statistical analysis was performed with Chi squared tests using R software. Results: A total of 134 responses were received of 612 surveys distributed. There was a significant difference in the method by which reproductive health practices received the ASRM recommendations, with e-mail being the most common for private practice, and word-of-mouth for academic practice (p=0.02). Once distributed, the academic providers were significantly more likely to follow guidelines compared to those in private practice (p=0.006). Most practices implemented guidelines, regardless of specialty and location, within one week of publication (March 16-20th), however academic providers implemented them earlier (March 9-13th) (p=0.002). The majority of practices completed their last embryo transfer within one to two weeks (March 16-27th). Continued unmonitored ovulation induction was more commonly offered to the Midwest population compared to the rest of America (p=0.03), regardless of practice type (p=0.07). Overall, the patients’ responses to practice changes were well received. Nonetheless, specialists at academic practices were significantly more likely to offer their patients mental health resources (p=0.001). Provision of telehealth, whether before, during, or planning for after the COVID-19 pandemic, did not yield any statistically significant results. Conclusions: The guidelines proposed by ASRM have had an obvious impact on reproductive care during the COVID-19 pandemic. Reproductive health practice changes were quickly implemented once received. Although the patient population was undoubtedly affected, patients were understanding regarding the need for delay in care.