Supplementary data for the article: Rajan, S.; Pattanaik, A.; Kumaresan, V.; Bhatt, P.; Gunasekaran, S.; Arockiaraj, J.; Pasupuleti, M.; Beškoski, V. P.; Chakraborty, P. Characterization of Some Naphthalene Using Bacteria Isolated from Contaminated Cooum Riverine Sediment of the Bay of Bengal (India). Journal of the Serbian Chemical Society 2019, 84 (2), 225–236. https://doi.org/10.2298/JSC180724088R

Supplementary material for: [https://doi.org/10.2298/JSC180724088R]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/3048

Characterization of some naphthalene using bacteria isolated from contaminated Cooum Riverine sediment of the Bay of Bengal (India)

Microorganisms capable of using naphthalene as the sole carbon source were isolated from the contaminated sediment of Cooum River. Twenty one isolates were recovered and nine were selected for enrichment due to differences in their morphological characteristics. Out of nine isolates, only four (NS3-SRMND14B, NS14-SRMND14A, NS15-SRMND14D and NS19- -SRMND14E) were capable of completely utilizing naphthalene as the sole source of carbon in carbon free minimal medium (CFMM) supplemented with naphthalene. 16S rDNA sequencing showed that all the four isolates were distantly related to each other and belongs to Bacillus sp. (NS3-SRMND14B), Pseudomonas sp. (NS14-SRMND14A), Cellulosimicrobium sp. (NS15-SRMND14D) and Sphingobacterium sp. (NS19-SRMND14E), respectively. Based on the phylogenetic analysis of 16S rDNA sequencing, the isolate Sphingobacterium sp. (NS19-SRMND14E) has been identified as novel strain. Polymerase chain reaction (PCR) technique showed the presence of naphthalene dioxygenase (ndo) gene responsible for naphthalene degradation only in the Pseudomonas sp. (NS14-SRMND14A). We observed that the ndo gene is not the only gene responsible for naphthalene degradation. Based on our study, the indigenous microorganisms isolated from Cooum Riverine sediment can be used for bioremediation of the polluted sediment along the Bay of Bengal.Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3840

Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide

In this work, N-(2-methoxy-benzyl)-acetamide (2MBA) was synthesized from an amide derivative and it was characterized by FT-IR and NMR spectroscopy techniques. The crystal structure of 2MBA was also validated via single-crystal X-ray diffraction analysis. Crystal data for C10H13NO2 for 2MBA: Monoclinic, space group P21/n (no. 14), a = 9.1264(6) Å, b = 9.3375(7) Å, c = 11.9385(8) Å, β = 95.745(5)°, V = 1012.26(12) Å3, Z = 4, μ(MoKα) = 0.082 mm-1, Dcalc = 1.176 g/cm3, 5632 reflections measured (5.368° ≤ 2Θ ≤ 51.992°), 1990 unique (Rint = 0.0377, Rsigma = 0.0314) which were used in all calculations. The final R1 was 0.0583 (I > 2σ(I)) and wR2 was 0.1444 (all data).  The intermolecular interactions in 2MBA were theoretically examined by Hirshfeld surface analysis and 2D fingerprint plots. Moreover, the HOMO and LUMO energy gaps of 2MBA was calculated by DFT calculation with the B3LYP/6-311G++(d,p) method. The electron-withdrawing and donating sites of the 2MBA were confirmed via molecular electrostatic potential surface analysis. The present study discusses the title compound not only highlighted the crystallographic data but also revealed good molecular interactions together with an anticancer drug target, which is a targeting PARP protein, which was an important drug target in the treatment of breast cancer