CuO@CdO/MgO Nanocomposites: Composition-Driven Photocatalysis, Energy Storage, and Biocompatibility Raja Kaliyaperumal, Sekar Suresh, Dhanakotti Rajaraman, Mumtaj Shah, Jamith Basha Abdul Wahid, et al. Chemical Engineering and Technology, 2025 A series of CuO@CdO/MgO ternary nanocomposites with variable CuO and CdO concentrations (10%, 20%, and 30%) in an MgO matrix were synthesized using a one‐step coprecipitation‐hydrothermal technique. The aim of this research is to create and test multifunctional CuO@CdO/MgO nanocomposites with varying structural, optical, electrochemical, and biological properties. By altering the CuO and CdO ratios, the composites improve their photocatalytic potential, energy storage capability, and biocompatibility. The effects of composition on crystallinity, morphology, band gap, photoluminescence, redox behavior, and cytocompatibility were thoroughly investigated. Cyclical voltammetry demonstrated increased capacitance and redox activity, particularly in the 30% sample. MTT experiments demonstrated concentration‐dependent biocompatibility, with no significant cytotoxicity found for 10% and 20% samples at 50 µg/mL after 24–48 h of incubation.
Control of Multidrug-Resistant Hospitalized Pathogenic Bacteria Using the Secondary Metabolites of Calotropis procera and In-silico Analysis of Bacterial Virulent Proteins Ramakrishnan Jaganathan, Vuppuluri Vishnuvanditha, Thangaswamy Selvankumar Texila International Journal of Public Health, 2024 This study explores the multidrug-resistant pattern of hospitalized pathogens and their pharmacological impact against the secondary metabolites isolated from Calotropis procera, for its medicinal properties. Moreover, this study implies that comprehensive analysis, including isolation of multidrug-resistant hospitalized bacterial species and extraction and characterization of secondary metabolites by GC-MS from Calotropis procera, molecular docking, ADMET profiling, and, was conducted to evaluate the therapeutic potential of these compounds. The multidrug-resistant Klebsiella pneumonia, Salmonella typhi, and Pseudomonas aeruginosa were isolated and they also showed sensitivity against C. procera leaf extract. GC-MS reveals the key volatile compounds, including oleic acid, and the molecular docking with the proteasome (PDB ID: 5JXG) identified 5-Methyl-2-phenylindolizine as the most promising compound due to its high binding affinity (-6.7 kcal/mol), with 2,6-Dimethylphenol, 3,5-Dimethylaniline, and Ethyl Heptanoate showing progressively lower affinities. Interaction analysis highlighted the importance of PRO266, TRP531, GLU271, and ARG490 residues. ADMET profiling revealed that 2,6-dimethylphenol and 3,5-Dimethylaniline have favorable absorption and minimal CYP interactions, while 5-methyl-2-phenylindolizine demonstrated excellent absorption and BBB permeability. Additionally, the study found that C. procera metabolites could target furin, a proprotein convertase involved in bacterial virulence, offering a novel approach to combat multidrug-resistant bacterial infections. These findings underscore the potential of Calotropis procera metabolites as effective therapeutic agents and active against multidrug-resistant bacterial species.
Fluorescence capturing behaviour of cyanobacterial resilience: Insights into UV-exposed ecosystems and its environmental applications Prathima R., Kanthesh M Basalingappa, Sai Kavya D., Arjun K. R., Girish Kanavi K., et al. Luminescence, 2024 Cyanobacteria are resilient microorganisms and thrive in environments exposed to UV radiation, ranging from ocean surfaces to scorching hot springs and dry expanses. ‘Cyanobacterial Resilience’ refers to their ability to withstand UV radiation, revealing intricate genomic secrets and adaptive mechanisms ensuring survival. These mechanisms include metabolic adaptations, robust DNA repair systems and UV‐protective compounds such as Scytonemin and Mycosporine, vital for shielding against UV radiation survival. Cyanobacteria are crucial pioneers in UV‐exposed ecosystems, highlighting their resilience and adaptability. Some cyanobacteria exhibit luminescence, emitting blue‐green light due to phycobiliproteins, while bioluminescence in cyanobacteria, if it occurs, involves different compounds rather than luciferins and luciferase enzymes. This luminescence holds promise for various biotechnological applications, such as biosensors, imaging probes and carbon sequestration, for participating in photocatalytic processes for water purification and CO2 conversion, and contributes to solar simulation studies to advance photosynthesis and renewable energy technologies. The versatile applications of these materials highlight their ecological importance and potential in addressing global challenges. In conclusion, ‘Cyanobacterial Resilience’ highlights the remarkable adaptation strategies of cyanobacteria in UV‐exposed environments. It emphasises their role as pioneers and innovators in biological and technological domains, providing insights into their enduring impact on ecosystems and scientific advancement.
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease Solo Lorin, Rajaraman Dhanakotti, Sonadevi Selvam, Ramakrishnan Jaganathan, Poomani Kumaradhas, et al. Zeitschrift Fur Physikalische Chemie, 2024 Nowadays, over 200 countries face a wellbeing emergency because of epidemiological disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the world economy and the worldwide health sector. The present work is an investigation of the newly synthesized (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine (BBDTHP) molecule inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches. For the title compound BBDTHP, spectroscopic characterization like FT-IR, 1H-NMR, 13C-NMR, 1H–1H COSY and 1H–13C COSY spectrum were carried out. The geometry of the compound had been optimized by the DFT method and its results were compared with the X-ray diffraction data. The calculated energies for the Highest occupied molecular orbital (HOMO) and the Lowest unoccupied molecular orbital (LUMO) showed the stability and reactivity of the title compound. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. Molecular docking study performed for the synthesized compound revealed an efficient interaction with the COVID-19 protease and resulted in good activities. We hope the present study would help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. Virtual ADME studies were carried out as well and a relationship between biological, electronic and physicochemical qualifications of the target compound was determined. Toxicity prediction by computational technique for the title compound was also carried out. From the molecular dynamic simulations study, we confirmed hydrogen bonding interactions and stability of the molecule.
Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study Archana Chinnamadhu, Jaganathan Ramakrishnan, Suganya Suresh, Kumaradhas Poomani Journal of Biomolecular Structure and Dynamics, 2024 Since 2019 the SARS-CoV-2 and its variants caused COVID-19, such incidents brought the world in pandemic situation. This happened due to furious mutations in SARS-CoV-2, in which some variants had high transmissibility and infective, this led the virus emerged as virulent and worsened the COVID-19 situation. Among the variants, P323L is one of the important mutants of RdRp in SARS-CoV-2. To inhibit the erroneous function of this mutated RdRp, we have screened 943 molecules against the P323L mutated RdRp with the criteria that the molecules with 90% similar to the structure of remdesivir (control drug) resulted nine molecules. Further, these molecules were evaluated by induced fit docking (IFD) identified two molecules (M2 & M4) which are forming strong intermolecular interactions with the key residues of mutated RdRp and has high binding affinity. Docking score of the M2 and M4 molecules with mutated RdRp are −9.24 and −11.87 kcal/mol, respectively. Further, to understand the intermolecular interactions, conformational stability, the molecular dynamics simulation and binding free energy calculations were performed. The binding free energy values of M2 and M4 molecules with the P323L mutated RdRp complexes are −81.60 and −83.07 kcal/mol, respectively. The results of this in silico study confirm that M4 is a potential molecule; hence, it may be considered as the potential inhibitor of P323L mutated RdRp to treat COVID-19 after clinical investigation. Communicated by Ramaswamy H. Sarma
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Control of Multidrug-Resistant Hospitalized Pathogenic Bacteria Using the Secondary Metabolites of Calotropis procera and In-silico Analysis of Bacterial Virulent Proteins R Jaganathan, T Selvankumar, V Vishnuvanditha Texila International Journal of Public Health, Art036 , 2024 2024 Citations: 11
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Dynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, P Ramadurai, K Poomani Journal of Biomolecular Structure and Dynamics 41 (20), 10396-10410 , 2023 2023 Citations: 5
Lawsonia inermis flower aqueous extract expressed better anti-alpha-glucosidase and anti-acetylcholinesterase activity and their molecular dynamics I Shahanaj, J Ramakrishnan, K Poomani, N Devarajan Journal of Biomolecular Structure and Dynamics 41 (23), 13752-13765 , 2023 2023 Citations: 4
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CuO@ CdO/MgO Nanocomposites: Composition‐Driven Photocatalysis, Energy Storage, and Biocompatibility R Kaliyaperumal, S Suresh, D Rajaraman, M Shah, JBA Wahid, ... Chemical Engineering & Technology 48 (12), e70142 , 2025 2025 Citations: 2
Synthesis, spectroscopic, quantum chemical investigation and in-silico studies of N'-((1H-indol-3-yl) methylene)-4-methylbenzenesulfonohydrazide as potential SARS-CoV-2 inhibitors D Rajaraman, S Sonadevi, A Dhandapani, R Jaganathan, K Nagaraj, ... Journal of Molecular Structure, 144196 , 2025 2025 Citations: 2
Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, K Poomani Journal of Biomolecular Structure and Dynamics 42 (8), 4283-4296 , 2024 2024 Citations: 2
