OBJECTIVES Vascular noninflammatory molecule 1 is a plasma membrane enzyme, also known as pantetheinase. It has been shown that vascular noninflammatory molecule 1 urinary and serum concentrations of vascular noninflammatory molecule 1 increase in nephrotoxicant-induced renal injury before classic markers. Tacrolimus and cyclosporine used as immunosuppressive agents are nephrotoxic drugs. This ...

BindingDB collects measured binding affinities of proteins and small molecules that bind via noncovalent interactions, in order to help scientists design new medications. This document provides background information on protein-small molecule binding, drug design, and the measurement of binding affinities. Subsequent documents will discuss the data that BindingDB collects and how BindingDB may ...

Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple properties while maintaining similarity to input molecule. Existing generative models and reinforcement learning approaches made initial success, but still face difficulties in simultaneously optimizing properties. To address such challenges, we pro...

Nitric oxide (NO) is a molecule required for many physiological functions, produced from L-arginine by NO synthases (NOS). It is a free radical, producing many reactive intermediates that account for its bioactivity. Sustained induction of the inducible form of NOS (iNOS) in chronic inflammation may be mutagenic, through NO-mediated DNA damage or hindrance to DNA repair, and thus potentially ca...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...

W is the most precious and essential natural resource. If unadulterated and at room temperature, it is tasteless, odorless (to humans), and transparent. Water sustains life, reshapes topography, provides passage and conveyance, and delineates and destroys geopolitical boundaries. Water comprises ≈71% of Earth’s surface, and the United States Geological Survey estimates that Earth is covered by ...