Synthesis of novel Schiff bases using green chemistry techniques; antimicrobial, antioxidant, antiurease activity screening and molecular docking studies

Determination of the inhibition profiles of pyrazolyl–thiazole derivatives against aldose reductase and α‐glycosidase and molecular docking studies

“…MDCK cells are considered to be a good mimic for the blood–brain barrier; % human oral absorption in gastrointestinal tract: human oral absorption on 0–100% scale (>80% is high, <25% is poor); solute as donor hydrogen bonds: predicted donor hydrogen bonds number; solute as acceptor hydrogen: predicted acceptor hydrogen bonds number; QPlog p for X / Y : predicted X / Y partition coefficient; IC 50 value for the blockage of HERG K + channels (acceptable range: above 25.0); solute CdW polar SA (PSA): total polar surface area. [ 47–55 ]…”

New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

“…Molecules are required to be between the Solute Dipole Moment of 1.0-12.5 Debye. Many other parameters are indicated as follows - Solute Total SASA: total solvent-accessible surface area; Solute Carbom Pi SASA: Van der Waals surface area of polar nitrogen and oxygen atoms and carbonyl carbon atoms; QPlogPo/w: Predicted octanol/water partition coefficient; QPlogS: Predicted aqueous solubility; log S: S in mol dm-3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid; QPlogBB: brain/blood partition coefficient; QPlogKhsa: binding to human serum albumin; Apparent Caco-2 Permeability: Predicted apparent Caco-2 cell permeability (nm/s) where Caco-2 cells are a model for the gut–blood barrier; QP log BB for brain/blood: Predicted brain/blood partition coefficient for orally delivered drugs; Apparent MDCK Permeability: Predicted apparent MDCK cell permeability (nm/s) where MDCK cells are considered to be a good mimic for the blood-brain barrier; % Human Oral Absorption in Gl: Human oral absorption on a 0-100% scale (>80% is high, <25% is poor); Solute as Donor-Hydrogen Bonds: Predicted number of donor hydrogen bonds; Solute as Acceptor-Hydrogen: Predicted number of acceptor hydrogen bond; QP log p for X/Y: Predicted X/Y partition coefficient; IC50 value for the blockage of HERG K + channels (acceptable range: above 25.0); Solute CdW Polar SA (PSA): total polar surface area (Acar et al., 2019 ; Bicak et al., 2019; Budama-Kilinc et al., 2018; Ertas et al., 2019 ; Kecel-Gunduz et al., 2020; Menteşe et al., 2019 ; Mermer et al., 2019 ; Sari et al., 2019; Singh & Bast, 2014 ); Lipinski Rule of 5 Violations: Number of violations of Lipinski's rule of five where the rules are: mol_MW (molecular weight of the molecule) < 500; QPlogPo/w (predicted octanol/water partition coefficient) < 5; donorHB (hydrogen-bond donor atoms) ≤ 5; accptHB (hydrogen-bond acceptor atoms) ≤ 10 where compounds that provide these rules are considered as drug-like molecules (Saglık et al., 2019a; Saglık et al., 2019 b; Lipinski et al., 1997 ; Jorgensen & Duffy, 2002); and Jorgensen Rule of 3 Violations: Number of violations of Jorgensen's rule of three where the three rules are: QPlogS (predicted aqueous solubility) > −5.7, QPPCaco (predicted apparent Caco-2 cell permeability in nm/s) > 22 nm/s, # Primary Metabolites < 7 where compounds with fewer (and preferably no) violations of these rules are more likely to be orally available agents. When the numerical values of these parameters are very close to each other, as can be seen from Table 7 , it can be concluded that the results obtained show the potential future use of these three molecules as drugs, and will not cause a problem according to ADME analyses.…”

“…Molecular docking calculations were completed at extra precision (XP). As for the ADME analyses, the Qik-prop module of the Maestro software is used to perform this analysis (Mermer et al., 2019 ).…”

Investigation of Biological Activities of 4-Hydroxy-3-(2-Hydroxy-5-Methylbenzylideamino) Benzenesulphonic Acid

“…Basically, the complex binds to DNA through three non-covalent modes: electrostatic, groove and intercalation binding (Rambabu et al, 2019). Mermer et al (2019) Alizadeh et al (2014) in their study examined the in vitro DNA binding and pBR322 plasmid DNA cleavage activities of benzothiazole Schiff-base complexes. They found that the DNA binds electrostatically or to grooves and breaks down oxidatively.…”