The dataset contains Fourier-transform infrared (FTIR) spectroscopic analysis of fuels in maritime cases and biodiesel-diesel blends B7 and B10 from Malaysia. Fuels in maritime cases were donated by Agensi Penguatkuasaan Maritim Malaysia (APMM) in March 2023. The crime-related oil samples originated from maritime crime scenes located within Terengganu and Johor, Malaysia. Meanwhile, B7(DE5) and B10(D0) samples were obtained from pump stations in 2021. They are fuels used in Malaysian transportation system. The FTIR analysis was acquired in the full regions of FTIR (6000-80 cm-1) which are near-infrared (NIR), mid-infrared (MIR), and far-infrared (FIR). The IR spectra were recorded using Bruker Invenio-R (Universiti Putra Malaysia) spectrometer equipped with attenuated total reflection (ATR) (2 mm) diamond with an accumulation of 64 scans at a spectral resolution of 4 cm-1. Spectral analysis was carried out by OPUS 8.7.41. The data highlights the potential of NIR, MIR, and FIR spectroscopy as a powerful tool for forensic analysis in maritime crime investigations. This includes the potential of utilizing the Hierarchical Clustering Analysis (HCA) to discriminate between type of fuels in forensic cases.
In search of potent anti-inflammatory agents, twenty-four chalcone derivatives including seven new compounds (13 - 17, 21 and 23) containing pyrrole moiety were designed, synthesized, and assessed for their nitric oxide (NO) and prostaglandin E2 (PGE2) suppression ability on IFN-γ/LPS-induced RAW 264.7 macrophage cells. Results showed that none of the synthesized compounds were PAINS-associated molecules, with 3-(2,5-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)-prop-2-en-1-one (compound 16) exhibiting remarkable inhibition activity towards PGE2 and NO production with IC50 values of 0.5 ± 1.5 µM and 12.1 ± 1.5 µM, respectively. Physicochemical and ADMET studies showed that majority of the compounds obey to Lipinski's rule of five (RO5) having high blood brain barrier (BBB) penetration, human intestinal absorption (HIA), P- glycoprotein (PgP) inhibition and plasma binding protein (PPB) inhibition. The obtained atomic coordinates for the single-crystal XRD of 16 were then applied in a molecular docking simulation, and compound 16 was found to participate in a number of important binding interactions in the binding sites of ERK and mPGES-1. Based on these results, we have observed the potential of compound 16 as a new hit anti-inflammatory agent, and these findings could serve as a basis for further studies on its mechanism of action.