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TL;DR: In this article , the authors used density functional theory (DFT) calculations and molecular docking of the chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline (PMMA) for the treatment of castration-resistant prostate cancer.

TL;DR: In this article , four derivatives of naphthalene-2-sulfonic acid, namely 5-amino-3-((4-formylphenyl)diazenyl)-4-hydroxynaphthalenes-2,7-disulfonic acids (AZDH1), 7-AMINO-3,((4,formyl-diazensyl)-6-nitronapthalene)-2,9-disulonic acid (ZDH2) and 6-naphthonaphthonyllene-1,6-nithonyllenes-3 (6-NH2), have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques.

TL;DR: In this paper , the P@MoS2-QD surface was investigated using density functional theory (DFT) computation to understand their mechanistic sensing ability, such as conductivity, selectivity, and sensitivity toward NH3 gas.

TL;DR: In this article , first principle density functional theory (DFT) along with molecular docking approach were utilized for the investigation of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone-5 (HTcP) to address some factors that are linked to this phenomenon.

TL;DR: Radiolabelled atovaquone was administered to a patient with an indwelling biliary tube after surgery and all radioactivity in plasma, urine, and feces was accounted for, with no evidence of metabolites.