Experimental and theoretical corroboration of antimicrobial and anticancer activities of two pseudohalides induced structurally diverse Cd (II)-Salen complexes Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Sourav Das, Bidyut Kumar Kundu, Reena V. Saini, Gourav Chandan, Kalipada Bankura, Dipankar Mishra Journal of Molecular Structure, 2021 Two new cadmium (II) complexes, viz., [Cd4(L1)2(ƞ1-NCS)2(µ2-ƞ2:ƞ1-OAc)2] (C1) and [Cd4(L2)2(µ1,1-N3)4]n (C2) (H2L1= N, N’-ethylene bis(3-methoxysalicylaldimine), H2L2= N, N’-ethylene bis(3-ethoxysalicylaldimine) were impeccably synthesized and structurally characterized using various sophisticated analytical techniques including SCXRD. X-ray diffraction confirmed complexes possess Cd4 structural motifs with two distinctive geometrical arrangements displayed around the central Cd (II) ion. Supramolecular architecture and multi-dimensional polymer formation reunited through the utilization of all anionic forms of ligands taken after by bridging bolster of pseudo-halide ions. Supramolecular interactions are more easily discernible through Hirshfeld surfaces and fingerprint plots. Herein, we demonstrated the potential role of the as-synthesized complexes towards the antimicrobial and anticancer activity. To address the issue, compounds are tested for antibacterial and antifungal activities against the bacteria Staphylococcus aureus (ATCC 25923), Bacillus subtilis (ATCC 6635), Pseudomonas aeruginosa (ATCC 27853), Escherichia coli (ATCC 25922), and fungal Candida albicans (ATCC 10231). The antimicrobial screening revealed that C1-C2 demonstrated higher action over ligands (L1-L2), thus, simply signifies the endowment of the compound's structural environment on these biological movements. Further, compounds anticancer activity was determined against A549 (Human lung carcinoma) and Panc-1 (Human pancreatic) lines using MTT assay. Molecular docking was performed to correlate the experimental binding results between complexes and the targeted proteins responsible for bacterial or cancerous features. Herewith, E. coli enzyme MurB (PDB ID: 2q85 ), B. subtilis SMC head domain (PDB ID: 5h67 ), cyclin-dependent kinase 2-associated protein 1 (PDB ID: 2kw6 ), and Epidermal Growth Factor Receptor (EGFR) tyrosine kinase domain (PDB ID: 1m17 ) have been selected to identify the true binding modes and docking poses, which are responsible for this superior biological activity. Subsequently, the current research puts in an exertion to crack a new Cd (II)-mediated complex as an antibacterial and anticancer drug which may demonstrate to be a moo fetched pharmaceutical.
Syntheses, characterizations, crystal structures, DFT/TD-DFT, luminescence behaviors and cytotoxic effect of bicompartmental Zn (II)-dicyanamide Schiff base coordination polymers: An approach to apoptosis, autophagy and necrosis type classical cell death Dhrubajyoti Majumdar, Yashika Agrawal, Renjith Thomas, Zakir Ullah, Manas K. Santra, Sourav Das, Tapan K. Pal, Kalipada Bankura, Dipankar Mishra Applied Organometallic Chemistry, 2020 Two new Zn (II)‐dicyanamide (dca) 1‐D chain coordination polymers (CPs), [Zn (L OMe )(μ 1 ‐dca)(μ 1,5 ‐dca)] n (1) and [Zn (L OEt )(μ 1 ‐dca)(μ 1,5 ‐dca)] n (2) have been successfully synthesized from bicompartmental Schiff base ligands N,N ′ ‐Bis(3‐methoxysalicylidenimino)‐1,3‐diaminopropane (H 2 L OMe ), N,N ′ ‐Bis(3‐ethoxysalicylidenimino)‐1,3‐diaminoproane (H 2 L OEt ) respectively and structurally characterized using various spectroscopic protocols like 1 H NMR, IR, Raman, UV–Vis, fluorescence as well as elemental analysis, TGA, PXRD and SCXRD studies. X‐ray single crystal study revealed that both the complexes have two different geometrical arrangement of Zn metal centres with distorted square pyramidal Zn(2) and trigonal prismatic geometry Zn(1). Ab‐initio DFT (Density functional theory) has been executed at B3LYP (Becke, 3‐parameter, Lee‐Yang‐Parr) using DGDVP (Diffuse gradient double valence polarised) basis set to explain FMO (Frontier molecular orbital), TD‐DFT (Time‐dependent density functional theory) and photovoltaic efficiency in Dye Sensitized Solar Cell (DSSC). Hirshfeld surface (HS) and 2D fingerprint plot analyses are shed more light on the non‐covalent supramolecular interactions. The steady state and time‐resolved fluorescence measurements have been conducted in DMSO and solid‐state. CPs exhibited bi‐exponential decay in DMSO as well as solid‐state where fluorescence behaviors are mainly intra‐ligand (π → π * ) in nature with lifetimes in the range (1.11–1.06 ns). In particular, in vitro cytotoxic activities were evaluated towards MCF7 (breast cancer) cell line, MDA‐MB‐231 (breast carcinoma) cell line and MCF10A (breast epithelial) cell line using MTT assay. CP 1 had lower cytotoxic effect against MCF7 (20 μM), MDA‐MB‐231 (15 μM) cell lines in comparison with cisplatin (42.2 ± 8, 128.2 ± 7 μM). CP 1 induced classical cell death apoptosis, autophagy and necrosis. Lower IC 50 value of CP 1 against MDA‐MB‐231 cell line provide new insights in the development of cancer therapeutics.
Unravelling the synthetic mimic, spectroscopic insights, and supramolecular crystal engineering of an innovative heteronuclear Pb (II)-salen cocrystal: an integrated DFT, QTAIM … D Majumdar, JE Philip, B Tüzün, A Frontera, RM Gomila, S Roy, ... Journal of Inorganic and Organometallic Polymers and Materials 32 (11), 4320 … , 2022 2022 Citations: 47
Architectural view of flexible aliphatic–OH group coordinated hemi-directed Pb (II)-Salen coordination polymer: synthesis, crystal structure, spectroscopic insights … D Majumdar, B Tüzün, TK Pal, S Das, K Bankura Journal of Inorganic and Organometallic Polymers and Materials 32 (3), 1159-1176 , 2022 2022 Citations: 26
Synthesis, spectroscopic findings and crystal engineering of Pb (ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a … D Majumdar, A Frontera, RM Gomila, S Das, K Bankura RSC advances 12 (10), 6352-6363 , 2022 2022 Citations: 46
Structurally diverse heterobimetallic Pb (II)-Salen complexes mechanistic notion of cytotoxic activity against neuroblastoma cancer cell: Synthesis, characterization, protein … D Majumdar, B Tüzün, TK Pal, RV Saini, K Bankura, D Mishra Polyhedron 210, 115504 , 2021 2021 Citations: 56
Dicyanamide-intertwined assembly of two new Zn complexes based on N2O4-type pro-ligand: Synthesis, crystal networks, spectroscopic insights, and selective nitroaromatic turn … D Majumdar, S Dey, A Kumari, TK Pal, K Bankura, D Mishra Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 254, 119612 , 2021 2021 Citations: 68
Synthesis, spectroscopic characterization, and SC-XRD study of one privileged heteronuclear Ni (II)/Hg (II)-Salen complex: An exclusive DFT outlook D Majumdar, TK Pal, SA Sakib, S Das, K Bankura, D Mishra Inorganic Chemistry Communications 128, 108609 , 2021 2021 Citations: 24
Experimental and theoretical corroboration of antimicrobial and anticancer activities of two pseudohalides induced structurally diverse Cd (II)-Salen complexes D Majumdar, JE Philip, S Das, BK Kundu, RV Saini, G Chandan, ... Journal of Molecular Structure 1225, 129189 , 2021 2021 Citations: 64
A rare hetero-bimetallic Zn (II)/Ca (II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity D Majumdar, D Das, S Nag, M Bhattacharyya, DK Singh, D Parai, ... Journal of Molecular Structure 1222, 128951 , 2020 2020 Citations: 50
DFT investigations of linear Zn3-type complex with compartmental N/O-donor Schiff base: Synthesis, characterizations, crystal structure, fluorescence and molecular docking D Majumdar, DK Singh, DK Pandey, D Parai, K Bankura, D Mishra Journal of Molecular Structure 1209, 127936 , 2020 2020 Citations: 31
Syntheses, characterizations, crystal structures, DFT/TD‐DFT, luminescence behaviors and cytotoxic effect of bicompartmental Zn (II)‐dicyanamide Schiff base coordination … D Majumdar, Y Agrawal, R Thomas, Z Ullah, MK Santra, S Das, TK Pal, ... Applied Organometallic Chemistry 34 (1), e5269 , 2020 2020 Citations: 58
Synthesis, characterizations and single crystal structure of di-nuclear azido-bridged Cd (II) coordination polymer with Schiff base precursor (H2LpentOMe): DFT, fluorescence … D Majumdar, D Das, SS Sreejith, S Nag, S Dey, S Mondal, K Bankura, ... Inorganica Chimica Acta 496, 119069 , 2019 2019 Citations: 23
Syntheses, X-ray crystal structures of two new Zn (II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: investigation of thermal, photoluminescence, in … D Majumdar, S Das, R Thomas, Z Ullah, SS Sreejith, D Das, P Shukla, ... Inorganica Chimica Acta 492, 221-234 , 2019 2019 Citations: 54
Heterometallic Zn (II)-K (I) complex with salen-type Schiff-base ligand: Synthesis, crystal structure, solid-state photoluminescent property and theoretical study D Majumdar, S Dey, D Das, DK Singh, S Das, K Bankura, D Mishra Journal of Molecular Structure 1185, 112-120 , 2019 2019 Citations: 26
Dicyanamide-interlaced assembly of Zn (II)-schiff-base complexes derived from salicylaldimino type compartmental ligands: Syntheses, crystal structures, FMO, ESP, TD-DFT … D Majumdar, D Das, SS Sreejith, S Das, JK Biswas, M Mondal, D Ghosh, ... Inorganica Chimica Acta 489, 244-254 , 2019 2019 Citations: 65
Syntheses, crystal structures and photo physical aspects of azido-bridged tetranuclear cadmium (II) complexes: DFT/TD-DFT, thermal, antibacterial and anti-biofilm properties D Majumdar, S Dey, SS Sreejith, JK Biswas, M Mondal, P Shukla, S Das, ... Journal of Molecular Structure 1179, 694-708 , 2019 2019 Citations: 37
Nitrato, Pseudohalo‐Linked Zn (II)/Cd (II) Schiff‐Base Complexes with 1, 3‐Diimine Spacer Group: Syntheses, Crystal Structures, DFT, TD‐DFT and Fluorescence Studies D Majumdar, S Dey, SS Sreekumar, S Das, D Das, RK Metre, K Bankura, ... ChemistrySelect 3 (43), 12371-12382 , 2018 2018 Citations: 24
Cd (II) Pseudohalide Complexes with N, N′‐Bis (3‐ethoxysalicylidenimino) 1, 3‐Diaminopropane: Crystal Structures, Hirshfeld Surface, Antibacterial and Anti‐Biofilm Properties D Majumdar, JK Biswas, M Mondal, MSS Babu, S Das, RK Metre, ... ChemistrySelect 3 (11), 2912-2925 , 2018 2018 Citations: 28
Coordination of N, O-donor appended Schiff base ligand (H2L1) towards Zinc (II) in presence of pseudohalides: Syntheses, crystal structures, photoluminescence, antimicrobial … D Majumdar, JK Biswas, M Mondal, MSS Babu, RK Metre, S Das, ... Journal of Molecular Structure 1155, 745-757 , 2018 2018 Citations: 44
THE COMPARATIVE BASICITIES, Li+AND Na+CATION AFFINITIES WITH A SERIES OF HETEROCYCLIC MOLECULES: A DFT STUDY B Mandal, U Senapati, K Bankura 2018 Citations: 1
The Proton Affinities of a Series of Heterocyclic Compounds Pyrrole, Furan, Thiophene and Pyridine in their Low-lying Excited Triplet State: A DFT-Based Comparative Study U Senapati, K Bankura, B Mandal Indian Journal of Heterocyclic Chemistry 27 (04), 463-472 , 2017 2017
MOST CITED SCHOLAR PUBLICATIONS
Synthesis, characterization and antimicrobial activity of dextran stabilized silver nanoparticles in aqueous medium KP Bankura, D Maity, MMR Mollick, D Mondal, B Bhowmick, MK Bain, ... Carbohydrate polymers 89 (4), 1159-1165 , 2012 2012 Citations: 339
Synthesis of methylcellulose–silver nanocomposite and investigation of mechanical and antimicrobial properties D Maity, MMR Mollick, D Mondal, B Bhowmick, MK Bain, K Bankura, ... Carbohydrate Polymers 90 (4), 1818-1825 , 2012 2012 Citations: 98
Antibacterial activity of Ag–Au alloy NPs and chemical sensor property of Au NPs synthesized by dextran K Bankura, D Maity, MMR Mollick, D Mondal, B Bhowmick, I Roy, T Midya, ... Carbohydrate polymers 107, 151-157 , 2014 2014 Citations: 88
Green synthesis of silver nanoparticles using Paederia foetida L. leaf extract and assessment of their antimicrobial activities MMR Mollick, B Bhowmick, D Maity, D Mondal, MK Bain, K Bankura, ... International Journal of Green Nanotechnology 4 (3), 230-239 , 2012 2012 Citations: 77
Dicyanamide-intertwined assembly of two new Zn complexes based on N2O4-type pro-ligand: Synthesis, crystal networks, spectroscopic insights, and selective nitroaromatic turn … D Majumdar, S Dey, A Kumari, TK Pal, K Bankura, D Mishra Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 254, 119612 , 2021 2021 Citations: 68
Dicyanamide-interlaced assembly of Zn (II)-schiff-base complexes derived from salicylaldimino type compartmental ligands: Syntheses, crystal structures, FMO, ESP, TD-DFT … D Majumdar, D Das, SS Sreejith, S Das, JK Biswas, M Mondal, D Ghosh, ... Inorganica Chimica Acta 489, 244-254 , 2019 2019 Citations: 65
Experimental and theoretical corroboration of antimicrobial and anticancer activities of two pseudohalides induced structurally diverse Cd (II)-Salen complexes D Majumdar, JE Philip, S Das, BK Kundu, RV Saini, G Chandan, ... Journal of Molecular Structure 1225, 129189 , 2021 2021 Citations: 64
Syntheses, characterizations, crystal structures, DFT/TD‐DFT, luminescence behaviors and cytotoxic effect of bicompartmental Zn (II)‐dicyanamide Schiff base coordination … D Majumdar, Y Agrawal, R Thomas, Z Ullah, MK Santra, S Das, TK Pal, ... Applied Organometallic Chemistry 34 (1), e5269 , 2020 2020 Citations: 58
Structurally diverse heterobimetallic Pb (II)-Salen complexes mechanistic notion of cytotoxic activity against neuroblastoma cancer cell: Synthesis, characterization, protein … D Majumdar, B Tüzün, TK Pal, RV Saini, K Bankura, D Mishra Polyhedron 210, 115504 , 2021 2021 Citations: 56
Syntheses, X-ray crystal structures of two new Zn (II)-dicyanamide complexes derived from H2vanen-type compartmental ligands: investigation of thermal, photoluminescence, in … D Majumdar, S Das, R Thomas, Z Ullah, SS Sreejith, D Das, P Shukla, ... Inorganica Chimica Acta 492, 221-234 , 2019 2019 Citations: 54
A rare hetero-bimetallic Zn (II)/Ca (II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity D Majumdar, D Das, S Nag, M Bhattacharyya, DK Singh, D Parai, ... Journal of Molecular Structure 1222, 128951 , 2020 2020 Citations: 50
Unravelling the synthetic mimic, spectroscopic insights, and supramolecular crystal engineering of an innovative heteronuclear Pb (II)-salen cocrystal: an integrated DFT, QTAIM … D Majumdar, JE Philip, B Tüzün, A Frontera, RM Gomila, S Roy, ... Journal of Inorganic and Organometallic Polymers and Materials 32 (11), 4320 … , 2022 2022 Citations: 47
Synthesis, spectroscopic findings and crystal engineering of Pb (ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a … D Majumdar, A Frontera, RM Gomila, S Das, K Bankura RSC advances 12 (10), 6352-6363 , 2022 2022 Citations: 46
Coordination of N, O-donor appended Schiff base ligand (H2L1) towards Zinc (II) in presence of pseudohalides: Syntheses, crystal structures, photoluminescence, antimicrobial … D Majumdar, JK Biswas, M Mondal, MSS Babu, RK Metre, S Das, ... Journal of Molecular Structure 1155, 745-757 , 2018 2018 Citations: 44
Syntheses, crystal structures and photo physical aspects of azido-bridged tetranuclear cadmium (II) complexes: DFT/TD-DFT, thermal, antibacterial and anti-biofilm properties D Majumdar, S Dey, SS Sreejith, JK Biswas, M Mondal, P Shukla, S Das, ... Journal of Molecular Structure 1179, 694-708 , 2019 2019 Citations: 37
Dextrin-mediated synthesis of Ag NPs for colorimetric assays of Cu2+ ion and Au NPs for catalytic activity K Bankura, D Rana, MMR Mollick, S Pattanayak, B Bhowmick, NR Saha, ... International Journal of Biological Macromolecules 80, 309-316 , 2015 2015 Citations: 37
DFT investigations of linear Zn3-type complex with compartmental N/O-donor Schiff base: Synthesis, characterizations, crystal structure, fluorescence and molecular docking D Majumdar, DK Singh, DK Pandey, D Parai, K Bankura, D Mishra Journal of Molecular Structure 1209, 127936 , 2020 2020 Citations: 31
Cd (II) Pseudohalide Complexes with N, N′‐Bis (3‐ethoxysalicylidenimino) 1, 3‐Diaminopropane: Crystal Structures, Hirshfeld Surface, Antibacterial and Anti‐Biofilm Properties D Majumdar, JK Biswas, M Mondal, MSS Babu, S Das, RK Metre, ... ChemistrySelect 3 (11), 2912-2925 , 2018 2018 Citations: 28
Architectural view of flexible aliphatic–OH group coordinated hemi-directed Pb (II)-Salen coordination polymer: synthesis, crystal structure, spectroscopic insights … D Majumdar, B Tüzün, TK Pal, S Das, K Bankura Journal of Inorganic and Organometallic Polymers and Materials 32 (3), 1159-1176 , 2022 2022 Citations: 26
Heterometallic Zn (II)-K (I) complex with salen-type Schiff-base ligand: Synthesis, crystal structure, solid-state photoluminescent property and theoretical study D Majumdar, S Dey, D Das, DK Singh, S Das, K Bankura, D Mishra Journal of Molecular Structure 1185, 112-120 , 2019 2019 Citations: 26
