In asymptotic expansions of resolvent traces Tr(A(P − λ)) for classical pseudodifferential operators on closed manifolds, the coefficient C0(A,P ) of (−λ) is of special interest, since it is the first coefficient containing nonlocal elements from A; on the other hand if A = I and P = DD it gives part of the index of D. C0(A,P ) also equals the zeta function value at 0 when P is invertible. C0(A...

Neferine, a bisbenzylisoquinoline alkaloid isolated from the green seed embryos of Lotus (Nelumbo nucifera Gaertn), has been previously shown to have various anti-cancer effects. In the present study, we evaluated the effect of neferine in terms of P-glycoprotein (P-gp) inhibition via in vitro cytotoxicity assays, R123 uptake assays in drug-resistant cancer cells, in silico molecular docking an...

The antioxidant potency of 17β-estradiol and related polycyclic phenols has been well established. This property is an important component of the complex events by which these types of agents are capable to protect neurons against the detrimental consequences of oxidative stress. In order to relate their molecular structure and properties with their capacity to inhibit lipid peroxidation, a mar...

In this work, four reliable aqueous solubility models, ASM-ATC (aqueous solubility model based on atom type counts), ASM-ATC-LOGP (aqueous solubility model based on atom type counts and ClogP as an additional descriptor), ASM-SAS (aqueous solubility model based on solvent accessible surface areas), and ASM-SAS-LOGP (aqueous solubility model based on solvent accessible surface areas and ClogP as...

The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...

It was recently suggested that daily dose, liver metabolism and lipophilicity were associated with an oral drug's potential to cause hepatotoxicity, but this has not been widely accepted. A likely reason is that published data lack comprehensiveness, as they were based on only about one third of all FDA approved single-active-ingredient oral prescription drugs. Here the 975 oral drugs used worl...

It is well known fact that the strengths of drug interactions with grapefruit juice (GFJ) differ greatly depending on the 1,4-dihydropyridine calcium channel antagonist (DHP) used. However, there are no available data on the relationship between interactions with GFJ and its physicochemical attributes. Therefore we endeavored to study the correlation between calculated logP values, indicating l...