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1.
Megha Sen Chowdhury Dr. Selcuk Gumus Dr. Sanchari Dasgupta Dr. Ishani Majumder Dr. Abir Bhattacharya Dr. Debasis Das Dr. Jayanta Mukhopadhyay Dr. Debosreeta Bose Dr. Saumya Dasgupta Dr. Yuksel Akinay Dr. Madhumita Mukhopadhyay 《ChemistryOpen》2022,11(6):e202200033
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. 相似文献
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Efficient sunlight-responsive BiOBr–CoWO4 heterostructured nanocomposite photocatalysts were prepared via a chemical precipitation route at 100°C in 4 hours. The prepared BiOBr–CoWO4 heterostructures were characterized for phase identification, chemical composition, surface morphology, optical properties and surface area using various techniques. The X-ray diffraction pattern of the BiOBr–CoWO4 nanocomposite was composed of diffraction peaks equivalent to both the tetragonal phase of BiOBr and the monoclinic phase of CoWO4 nanoparticles. X-ray photoelectron spectral study of the BiOBr–CoWO4 nanocomposite revealed orbitals of both BiOBr and CoWO4 compounds. Transmission electron microscopy images revealed that spherical particles of CoWO4 (20–25 nm) were dispersed on the surface of BiOBr. UV–visible–near-infrared spectral study of the BiOBr–CoWO4 nanocomposite showed good visible-light absorption. Among the manufactured materials, BiOBr–CoWO4-2 nanocomposite showed better charge carrier separation efficiency, as demonstrated by photoluminescence and time-resolved fluorescence. To study the practical utility of the prepared materials, their photocatalytic capability was examined for the degradation of rhodamine B (RhB) aqueous solution under sunlight irradiation. The photodegradation results showed that BiOBr–CoWO4-2 nanocomposite degraded 98.69% RhB solution and the degradation constant was 0.067 min−1, which was 5.6 and 22.5 times larger than that of pure BiOBr and CoWO4 nanoparticles, respectively, after 60 minutes of sunlight irradiation. The superior photoactivity was facilitated by electron–hole pair separation and transfer driven by the heterostructure interface between BiOBr particles and CoWO4 nanoparticles. The removal of RhB was initiated by photogenerated h+, O2• − and •OH reactive species based on the scavenger effect. 相似文献
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Tania Chowdhury Kaushik Bera Debabrata Samanta Sandip Dolui Suvendu Maity Nakul C. Maiti Prasanta Kumar Ghosh Debasis Das 《应用有机金属化学》2020,34(4):e5556
Four new zinc (II) complexes [Zn (HL1H)Br2] (1), [Zn (HL1H)Cl2] (2), [Zn2(HL2)Br3] (3), and [Zn (HL2)Cl] (4) have been synthesized by adopting template synthetic strategy and utilizing two homologous Schiff base ligands (H2L1 = 4-bromo-2-{[2-(2-hydroxyethylamino)-ethylimino]-methyl}-6-methoxyphenol, H2L2 = 4-bromo-2-{[3-(2-hydroxyethylamino)propylimino]methyl}-6-methoxyphenol), differing in one -CH2- unit in the ligating backbone, by adopting template synthetic strategy. All the complexes have been characterized by single crystal X-ray diffraction analysis as well as by other routine physicochemical techniques. Ligand mediated structural variations have been observed and rationalized by density functional theoretical (DFT) calculations. Interaction of the complexes 1–4 with Bovine Serum Albumin protein (BSA) has been studied by different spectroscopic techniques. A complete thermodynamic profile (ΔHo, ΔSo and ΔGo) was evaluated initially from the change in absorption and fluorescence spectra upon addition of BSA to the complexes. Appreciable binding constant values in the range ~ 0.94–4.51 × 104 M−1 indicate efficient binding tendency of the complexes to BSA with the sequence 1 ≅ 2 > 3 ≅ 4. Circular dichroism (CD), isothermal calorimetric titration experiments, molecular docking and molecular dynamics have been performed to gain deep insight into the binding regions of complex 1 to BSA. Experimental evidences suggest an interaction of zinc complexes at the surface of BSA protein and this particular binding has been exploited to determine unknown concentration of BSA protein. For this purpose complex 1 was explored as a BSA protein quantification tool. 相似文献
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Ahmed Waqar Chowdhury Z. Z. Kazi S. N. Johan MR. Akram Naveed Oon C. S. Abdelrazek Ali H. 《Journal of Thermal Analysis and Calorimetry》2021,144(4):1517-1534
Journal of Thermal Analysis and Calorimetry - In recent decades, the growth of heat transfer using nanomaterials in the conventional base fluid has caught the attention of researchers... 相似文献
7.
Yuanzhong Yang Reinhard I. BoysenJamil Chowdhury Asif AlamMilton T.W. Hearn 《Analytica chimica acta》2015
In this study, the advantages of carrying out the analysis of peptides and tryptic digests of proteins under gradient elution conditions at pH 6.5 by reversed-phase liquid chromatography (RP-HPLC) and in-line electrospray ionisation mass spectrometry (ESI-MS) are documented. For these RP separations, a double endcapped, bidentate anchored n-octadecyl wide pore silica adsorbent was employed in a capillary column format. Compared to the corresponding analysis of the same peptides and protein tryptic digests using low pH elution conditions for their RP-HPLC separation, this alternative approach provides improved selectivity and more efficient separation of these analytes, thus allowing a more sensitive identification of proteins at different abundance levels, i.e. more tryptic peptides from the same protein could be confidently identified, enabling higher sequence coverage of the protein to be obtained. This approach was further evaluated with very complex tryptic digests derived from a human plasma protein sample using an online two-dimensional (2D) strong cation-exchange (SCX)-RP-HPLC-ESI-MS/MS system. Again, at pH 6.5, with mobile phases of different compositions, improved chromatographic selectivities were obtained, concomitant with more sensitive on-line electrospray ionisation tandem mass spectrometric (ESI-MS/MS) analysis. As a consequence, more plasma proteins could be confidently identified, highlighting the potential of these RP-HPLC methods with elution at pH 6.5 to extend further the scope of proteomic investigations. 相似文献
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Ghodrat Mahmoudi Habibar Chowdhury Samuel E. Lofland 《Journal of Coordination Chemistry》2017,70(12):1973-1983
Two coordination polymers, [Mn2(μ-L1)2(μ-N3)2]n (1) and [Mn(μ-HL2)(SCN)2]n (2), were assembled in a single-pot from MnCl2·4H2O, HL1 (2-acetylpyridine isonicotinoylhydrazone) or HL2 (2-acetylpyridine nicotinoylhydrazone) and ancillary ligand sources (NaN3 or NH4NCS). The products were fully characterized, including by single-crystal X-ray diffraction, which revealed a 2-D metal–organic layer in 1 and a 1-D zigzag coordination chain in 2. Both 1 and 2 are constructed from six-coordinate Mn(II) nodes that adopt distorted octahedral (MnN5O) environments; the adjacent nodes are driven by the μ-L1 and μ-N3 linkers in 1 or μ-HL2 linkers in 2 to form different metal–organic networks. Their topological classification was performed, disclosing the hcb and 2C1 topology in 1 and 2, respectively. Different weak non-covalent interactions promote dimensionality extension. Variable-temperature magnetic susceptibility measurements were carried out, revealing weak ferromagnetic and antiferromagnetic interactions in 1 and 2, respectively. 相似文献
10.
Rituparno Chowdhury Venkata Sai Sreyas Adury Amal Vijay Reman K. Singh Arnab Mukherjee 《化学:亚洲杂志》2021,16(12):1634-1642
Computational drug design is increasingly becoming important with new and unforeseen diseases like COVID-19. In this study, we present a new computational de novo drug design and repurposing method and applied it to find plausible drug candidates for the receptor binding domain (RBD) of SARS-CoV-2 (COVID-19). Our study comprises three steps: atom-by-atom generation of new molecules around a receptor, structural similarity mapping to existing approved and investigational drugs, and validation of their binding strengths to the viral spike proteins based on rigorous all-atom, explicit-water well-tempered metadynamics free energy calculations. By choosing the receptor binding domain of the viral spike protein, we showed that some of our new molecules and some of the repurposable drugs have stronger binding to RBD than hACE2. To validate our approach, we also calculated the free energy of hACE2 and RBD, and found it to be in an excellent agreement with experiments. These pool of drugs will allow strategic repurposing against COVID-19 for a particular prevailing conditions. 相似文献