Searching for thiosemicarbazone derivatives with the potential to inhibit acetylcholinesterase for the treatment of Alzheimer’s disease (AD) is an important current goal. The QSARKPLS, QSARANN, and QSARSVR models were constructed using binary fingerprints and physicochemical (PC) descriptors of 129 thiosemicarbazone compounds screened from a database of 3791 derivatives. The R 2 and Q 2 values for the QSARKPLS, QSARANN, and QSARSVR models are greater than 0.925 and 0.713 using dendritic fingerprint (DF) and PC descriptors, respectively. The in vitro pIC50 activities of four new design-oriented compounds N1, N2, N3, and N4, from the QSARKPLS model using DFs, are consistent with the experimental results and those from the QSARANN and QSARSVR models. The designed compounds N1, N2, N3, and N4 do not violate Lipinski-5 and Veber rules using the ADME and BoiLED-Egg methods. The binding energy, kcal mol–1, of the novel compounds to the 1ACJ-PDB protein receptor of the AChE enzyme was also obtained by molecular docking and dynamics simulations consistent with those predicted from the QSARANN and QSARSVR models. New compounds N1, N2, N3, and N4 were synthesized, and the experimental in vitro pIC50 activity was determined in agreement with those obtained from in silico models. The newly synthesized thiosemicarbazones N1, N2, N3, and N4 can inhibit 1ACJ-PDB, which is predicted to be able to cross the barrier. The DFT B3LYP/def-SV(P)-ECP quantization calculation method was used to calculate E HOMO and E LUMO to account for the activities of compounds N1, N2, N3, and N4. The quantum calculation results explained are consistent with those obtained in in silico models. The successful results here may contribute to the search for new drugs for the treatment of AD.
Objectives: Describing clinical features, complications and evaluation of treatment results caused by Varicella Zoster Virus (VZV) at Bachmai Hospital from January 1, 2018 to December 31 2019. Subjects and methods: retrospective study. 67 patients Admitted at Bachmai Hospital, having realtime PCR - VZV with positive test result and VZV - IGM positive diagnostic serum test. Results: Among 67 cases of VZV disease, the majority were females, accounting for 61.2%, the median age was 29 years old, 56.7% had background disease, of which 16.4% of systemic lupus erythematosus, 4.5% cancer. There are 64.2% of cases remember not being vaccinated. Only 3.0% remember having had chickenpox before. The disease caused by VZV is clinically diverse, 70.1% (47 cases) showed chickenpox disease, 25.37% (17 cases) showed water burn injury in the shingles scene and 4.5 % (3 cases) showed meningitis with no burn lesions on the skin. Uncomplicated chickenpox 29.8%, complications of chickenpox commonly encountered dermatitis and soft tissue 19.4%, complications of meningitis combined with cord paralysis 7 or common in shingles scene. As a result of treatment, 86.6% (58 cases) had no sequelae, 3.0% (2 cases) had no sequelae of consciousness disorder, and up to 10.4% (7 cases). Consolidation) serious request for return, death is recorded. Conclusion: Disease caused by VZV in people with underlying systemic lupus erythematosus, cancer or pregnant women. The clinical picture is diverse, has many complications on the research group and high mortality.
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