Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein.

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn-Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn-Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=-7.3 kcal mol-1 .

Human health risk exposure with respect to particulate-bound polycyclic aromatic hydrocarbons at mine fire-affected coal mining complex.

Particulate-bound poly-aromatic hydrocarbons (PAHs) are of great concern due to their mutagenicity and carcinogenicity effect on human health. In this context, identification, quantification and inhalation cancer risk (ICR) assessment due to PM10- and PM2.5-bound PAHs has been carried out at six monitoring stations in a critically polluted Jharia coalfield/Dhanbad City. Identification of pollution sources at study area has been performed by using PCA statistical methods. Air quality index (AQI) and air quality health index (AQHI) were calculated based on the concentration levels of PM10. Location-wise direct comparison between AQI, AQHI and ICR was performed to analyse the risk levels. Consequently, maximum concentration levels of particulate (PM2.5 and PM10)-bound total PAHs (400 and 482 ng/m3) were recorded at the monitoring station Lodna Thana, followed by Bank More and Sijua Stadium, respectively. It was also observed that mine fire-affected station Lodna Thana was exaggerated with presence of PAHs due to wood and open coal burning activities. Moreover, about 1000 and 889 cases of inhalation cancer risk were estimated due to direct exposure of PM10- and PM2.5-bound PAHs in the study area, respectively. Active mine fire-affected station Lodna Thana was recorded with maximum probability of lung tumour due to inhalation cancer risk. This study has reported higher AQHI at station Dugdha Basti, Lodna Thana and Bank More, which results increased number of tumours due to ICR. This result concludes that Jharia coalfield/Dhanbad City are not only critically polluted area but it is also an inhalation cancer prone area due to direct exposure of active mine fire.

Tris(hydroxymethyl) aminomethane salt of ramipril: synthesis, structural characterization from X-ray powder diffraction and stability studies.

Tris(hydroxymethyl) aminomethane (tris) salt of API ramipril was synthesized, and characterized by FTIR, TG-DSC and ab initio X-ray powder structure analysis. The compound, ramipril-tris (II), crystallizes in the monoclinic space group P2(1) with a=24.3341(15), b=6.4645(5), c=9.5357(7) Å, ß=96.917(3)° and V=1489.1(3) Å(3). The crystal structure has been determined from laboratory X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. A network of intermolecular OH…O, CH…N and CH…O hydrogen bonds between the ramipril-ramipril, tris-tris and ramipril-tris components in the compound generates a two-dimensional molecular assembly in (110) plane. A comparative study of solid-state stabilities of ramipril-tris (II) with that of ramipril (I) and ramipril-erbumine (III) indicates that ramipril-tris (II) is the most stable one among the three, and the conversion to impurity D after 72 h at 80 °C is only 1.5%. The solution phase analysis at different pH values also reveals a greater stability of ramipril-tris (II) over ramipril (I).

Lamivudine hemihydrate.

A new lamivudine hydrate, namely, cis-4-amino-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one hemihydrate, C(8)H(11)N(3)O(3)S.0.5H(2)O, has been synthesized and structurally characterized by both powder and single-crystal X-ray diffraction studies. The hemihydrate crystallizes in the Sohnke space group P2(1), with the asymmetric unit comprising four lamivudine and two water molecules. An extensive network of intermolecular hydrogen bonds involving both lamivudine and solvent water molecules generates a three-dimensional supramolecular architecture. The structural data and crystal packing of the present lamivudine hemihydrate are compared with those of other hydrated and anhydrous forms of lamivudine.