Novel Thiosemicarbazone Quantum Dots in the Treatment of Alzheimer's Disease Combining In Silico Models Using Fingerprints and Physicochemical Descriptors.

Searching for thiosemicarbazone derivatives with the potential to inhibit acetylcholinesterase for the treatment of Alzheimer's disease (AD) is an important current goal. The QSAR, QSAR, and QSAR models were constructed using binary fingerprints and physicochemical (PC) descriptors of 129 thiosemicarbazone compounds screened from a database of 3791 derivatives. The and values for the QSAR, QSAR, and QSAR models are greater than 0.

In-Depth Investigation of a Donor-Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property.

Stabilization for tetrylone complexes, which carry ylidone(0) ligands [(CO)W-X (YCp*)] (X = Ge, Sn, Pb; Y = B-Tl), has become an active theoretical research because of their promising application. Structure, bonding, and quantum properties of the transition-metal donor-acceptor complexes were theoretically investigated at the level of theory BP86 with several types of basis sets including SVP, TZVPP, and TZ2P+. The optimized structures reveal that all ligands X (YCp*) are strongly bonded in tilted modes to the metal fragment W(CO), and Cp* rings are mainly η-bonded to atom X.

A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation.

Ribavirin and remdesivir have been preclinically reported as potential drugs for the treatment of SARS-CoV-2 infection, while light silver tetrylene complexes (NHE-AgCl and (NHE-AgCl) with E = C, Si, and Ge) have gained significant interest due to their promising applicability on the cytological scale. Firstly, the structures and bonding states of silver-tetrylene complexes (NHE-Ag) and bis-silver-tetrylene complexes (NHE-Ag-bis) were investigated using density functional theory (DFT) at the BP86 level with the def2-SVP and def2-TZVPP basis sets. Secondly, the inhibitory capabilities of the carbene complexes (NHC-Ag and NHC-Ag-bis) and the two potential drugs (ribavirin and remdesivir) on human-protein ACE2 and SARS-CoV-2 protease PDB6LU7 were evaluated using molecular docking simulation.

Correction to Investigation into SARS-CoV-2 Resistance of Compounds in Garlic Essential Oil.

[This corrects the article DOI: 10.1021/acsomega.0c00772.

New triterpene sulfates from Vietnamese red alga and their α-glucosidase inhibitory activity.

Three new compounds (methyl-3,25-dihydroxycycloart-23-en-29-oate 3-sulfate (), methyl-3-hydroxy-25-methoxycycloart-23-en-29-oate 3-sulfate () and 3-hydroxy-25-methoxycycloart-23-ene 3-sulfate ()) and a known one (3-hydroxycycloart-24-en-23-one 3-sulfate ()) were isolated from Vietnamese red alga . All isolated compounds - showed potent inhibitory activity against yeast α-glucosidase with IC values of 16.62 ± 2.

Evaluation of the Inhibitory Activities of COVID-19 of Oil Using Docking Simulation.

GC-MS was applied to identify 24 main substances in essential oil () extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the from Thua Thien Hue, Vietnam over the Angiotensin-Converting Enzyme 2 (ACE2) protein in human body - the host receptor for SARS-CoV-2 and the main protease (PDB6LU7) of the SARS-CoV-2 using docking simulation has been studied herein. The results indicate that the ACE2 and PDB6LU7 proteins were strongly inhibited by 10 out of 24 compounds accounting for 70.

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N-NO.

Ab initio intermolecular potential energy surfaces (PES) of N-NO have been constructed at the level of theory CCSD(T) with the augmented correlation-consistent basis sets aug-cc-pVZ (with = 2, 3, 4). The nitrogen in the closed-shell electronic configuration XΣ and nitric oxide in the open-shell electronic configuration AΣ were employed to calculate ab initio intermolecular interaction energies. The two new ab initio 5-site intermolecular pair potentials at the theoretical level CCSD(T)/aug-cc-pVZ (with = 4, 24) were developed appropriately and are suitable for N-NO dimer by using the nonlinear least-squares fitting method combining MIO and Levenberg-Marquardt algorithms.

Synthesis, Docking Study, Cytotoxicity, Antioxidant, and Anti-microbial Activities of Novel 2,4-Disubstituted Thiazoles Based on Phenothiazine.

Unlabelled: A series of novel 1,3-thiazole derivatives (5a-i) with a modified phenothiazine moiety were synthesized and tested against cancer cell line MCF-7 for their cytotoxicity. Most of them (5a-i) were less cytotoxic or had no activity against MCF-7 cancer cell line.

Material And Methods: The IC50 value of compound (4) was 33.