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Start date: 2020Subject: search.filters.subject.molecular docking

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Now showing 1 - 9 of 9
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    IN-SILICO MOLECULAR DOCKING AND ADMET PREDICTIONS OF PYRIDO[2,3-D]PYRIMIDINE-2,4(1H,3H)-DIONE ANALOGUES AS PROMISING ANTIMICROBIAL, ANTIOXIDANT AND ANTICANCER AGENTS
    (Taylor and Francis Ltd, 2024-04-02) Monisha, Sivanandhan; Amutha, Parasuraman
    Pyridopyrimidine are heterocyclic molecules enclosing fused pyridine and pyrimidine rings. Owing to its fascinating core structure and pharmacological applications a series of 7-([1,1′-biphenyl]-4-yl)-5-arylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones were synthesized and characterized using IR, 1H, 13C NMR and Mass spectral techniques. The antibacterial, antioxidant and anticancer activities were investigated for the synthesized compound 5a-5f. Compounds with electron-donating groups showed excellent free radical scavenging activity. Halogen-substituted compounds showed more potent antimicrobial and anticancer activity than other derivatives in comparison with their respective standards. Based on the IC50 value obtained from anticancer activity, 5c was further analyzed for apoptosis by AO/EB staining method. The findings suggested early apoptosis in the MCF-7 cell line. Molecular Docking studies of the synthesized compounds were performed with Kinase 1 inhibitors (PDB id: 2YEX), 5c exposed good docking results with minimum binding energy. Further, these compounds were acknowledged as orally active drug candidates from in-silico ADMET studies. Computational analysis supports biological findings indicating compound 5c as a promising anticancer agent against the human breast cancer MCF-7 cell line.
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    IN-SILICO MOLECULAR DOCKING AND ADMET PREDICTIONS OF PYRIDO[2,3-D]PYRIMIDINE-2,4(1H,3H)-DIONE ANALOGUES AS PROMISING ANTIMICROBIAL, ANTIOXIDANT AND ANTICANCER AGENTS
    (Taylor and Francis Online, 2024) Monisha, Sivanandhan; Amutha, Parasuraman
    Pyridopyrimidine are heterocyclic molecules enclosing fused pyridine and pyrimidine rings. Owing to its fascinating core structure and pharmacological applications a series of 7-([1,1′-biphenyl]-4-yl)-5-arylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones were synthesized and characterized using IR, 1H, 13C NMR and Mass spectral techniques. The antibacterial, antioxidant and anticancer activities were investigated for the synthesized compound 5a-5f. Compounds with electron-donating groups showed excellent free radical scavenging activity. Halogen-substituted compounds showed more potent antimicrobial and anticancer activity than other derivatives in comparison with their respective standards. Based on the IC50 value obtained from anticancer activity, 5c was further analyzed for apoptosis by AO/EB staining method. The findings suggested early apoptosis in the MCF-7 cell line. Molecular Docking studies of the synthesized compounds were performed with Kinase 1 inhibitors (PDB id: 2YEX), 5c exposed good docking results with minimum binding energy. Further, these compounds were acknowledged as orally active drug candidates from in-silico ADMET studies. Computational analysis supports biological findings indicating compound 5c as a promising anticancer agent against the human breast cancer MCF-7 cell line.
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    SYNTHESIS AND CRYSTAL GROWTH OF CADMIUM NAPHTHOATE CRYSTAL FOR SECOND ORDER NON-LINEAR OPTICS AND CYTOTOXIC ACTIVITY
    (Taylor & Francis Online, 2022) Natarajan, Arunadevi; Ponnusamy, Kanchana; Venkatesan, Hemapriya; Shanmuga Sundari, Sankaran; Mehala, Mayilsamy
    A new organometallic crystal diaquo-di(2-hydroxy-1-naphthoate)-cadmium(II) was synthesized by slow evaporation method and characterized for optical, spectral, thermal and biological applications. Single crystal X-ray diffraction revealed that the crystal structure was monoclinic with C2 space group. The crystal perfection and atomic packing of the grown crystal were also analyzed. The presence of functional groups and different vibrational modes were studied from IR spectra. Various decomposition stages and thermal stability of the grown crystal was studied from TG-DTA data. Molar conductance and dielectric of the complex were determined. Energy Band gap, refractive index, skin depth and extinction coefficient of the crystal were calculated from UV-Visible absorption studies and by using Kurtz powder method, the second harmonic generation (SHG) efficiency was examined. In addition, the crystal was investigated for its anticancer activity on lung cancer and breast cancer cells. Using AutoDock Vina software, the binding pattern of the crystal was investigated toward target proteins Leu 862, Glu 793, Trp 796, Gln 858, Tyr 857 and Lys 861.
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    IN-SILICO MOLECULAR DOCKING AND ADMET PREDICTIONS OF PYRIDO[2,3-D]PYRIMIDINE-2,4(1H,3H)-DIONE ANALOGUES AS PROMISING ANTIMICROBIAL, ANTIOXIDANT AND ANTICANCER AGENTS
    (Taylor & Francis Online, 2023-04-02) Monisha, Sivanandhan; Amutha, Parasuraman
    Pyridopyrimidine are heterocyclic molecules enclosing fused pyridine and pyrimidine rings. Owing to its fascinating core structure and pharmacological applications a series of 7-([1,1′-biphenyl]-4-yl)-5-arylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones were synthesized and characterized using IR, 1H, 13C NMR and Mass spectral techniques. The antibacterial, antioxidant and anticancer activities were investigated for the synthesized compound 5a-5f. Compounds with electron-donating groups showed excellent free radical scavenging activity. Halogen-substituted compounds showed more potent antimicrobial and anticancer activity than other derivatives in comparison with their respective standards. Based on the IC50 value obtained from anticancer activity, 5c was further analyzed for apoptosis by AO/EB staining method. The findings suggested early apoptosis in the MCF-7 cell line. Molecular Docking studies of the synthesized compounds were performed with Kinase 1 inhibitors (PDB id: 2YEX), 5c exposed good docking results with minimum binding energy. Further, these compounds were acknowledged as orally active drug candidates from in-silico ADMET studies. Computational analysis supports biological findings indicating compound 5c as a promising anticancer agent against the human breast cancer MCF-7 cell line.
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    TRANSCRIPTOMICS, CHEMINFORMATICS, AND SYSTEMS PHARMACOLOGY STRATEGIES UNVEIL THE POTENTIAL BIOACTIVES TO COMBAT COVID-19
    (MDPI, 2022-09-13) Sivakumar, Adarshan; Sakthivel, Akassh; Krishnakumar, Avinash; Mathivanan, Bharathkumar; Pandiyan, Muthuramalingam; Hyunsuk, Shin; Venkidasamy, Baskar; Jen-Tsung, Chen; Veluswamy, Bhuvaneshwari; Manikandan, Ramesh
    Coronavirus disease (COVID-19) is a viral disease caused by the SARS-CoV-2 virus and is becoming a global threat again because of the higher transmission rate and lack of proper therapeutics as well as the rapid mutations in the genetic pattern of SARS-CoV-2. Despite vaccinations, the prevalence and recurrence of this infection are still on the rise, which urges the identification of potential global therapeutics for a complete cure. Plant-based alternative medicine is becoming popular worldwide because of its higher efficiency and minimal side effects. Yet, identifying the potential medicinal plants and formulating a plant-based medicine is still a bottleneck. Hence, in this study, the systems pharmacology, transcriptomics, and cheminformatics approaches were employed to uncover the multi-targeted mechanisms and to screen the potential phytocompounds from significant medicinal plants to treat COVID-19. These approaches have identified 30 unique COVID-19 human immune genes targeted by the 25 phytocompounds present in four selected ethnobotanical plants. Differential and co-expression profiling and pathway enrichment analyses delineate the molecular signaling and immune functional regulations of the COVID-19 unique genes. In addition, the credibility of these compounds was analyzed by the pharmacological features. The current holistic finding is the first to explore whether the identified potential bioactives could reform into a drug candidate to treat COVID-19. Furthermore, the molecular docking analysis was employed to identify the important bioactive compounds; thus, an ultimately significant medicinal plant was also determined. However, further laboratory evaluation and clinical validation are required to determine the efficiency of a therapeutic formulation against COVID-19.
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    EVALUATION OF THE SYNTHESIZED NOVEL IRIDIUM (III) COMPLEXES AGAINST HELA CELL LINES THROUGH IN-SILICO, IN-VITRO AND DNA NICKING
    (Asian Pacific Journal of Cancer Prevention, 2021-02) Sathya Priyadarshini, G; Aathi, Muthusankar; Ramesh, Subramani; Selvi, Gopal
    Globally, the pharmaceutical industry is continuously driven in search of new anticancer drugs due to increasing rate of cancer patients. Clinical trials of Cisplatin has been explored, however, usage of Cisplatin as a drug is limited due to its various side effects, hence, alternative to platinum based complex drugs and its analogues are needed. Iridium complexes have been attracted widespread interests by virtue of their pharmacological and photo-physical properties; however the less number of complexes was reported in the literature. In this article, a new series of novel Iridium (III) complexes were synthesized using substituted quinoline Schiff Base (SB) ligands and characterized by spectroscopic techniques. The in- vitro cyto-toxicity assay showed that the Iridium (III) complex activity is equal to standard Cisplatin. In addition, computational docking studies have shown that the prominent binding sites for synthesized complexes against HeLa cell lines, which is comparable with standard Cisplatin drugs and other Ruthenium complexes.
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    EVALUATION OF THE SYNTHESIZED NOVEL IRIDIUM (III) COMPLEXES AGAINST HELA CELL LINES THROUGH IN-SILICO, IN-VITRO AND DNA NICKING
    (Asia Pacific Journal of Research, 2022) Sathya Priyadarshini, G; Aathi, Muthusankar; Ramesh, Subramani; Selvi, Gopal
    Globally, the pharmaceutical industry is continuously driven in search of new anticancer drugs due to increasing rate of cancer patients. Clinical trials of Cisplatin has been explored, however, usage of Cisplatin as a drug is limited due to its various side effects, hence, alternative to platinum based complex drugs and its analogues are needed. Iridium complexes have been attracted widespread interests by virtue of their pharmacological and photo-physical properties; however the less number of complexes was reported in the literature. In this article, a new series of novel Iridium (III) complexes were synthesized using substituted quinoline Schiff Base (SB) ligands and characterized by spectroscopic techniques. The in- vitro cyto-toxicity assay showed that the Iridium (III) complex activity is equal to standard Cisplatin. In addition, computational docking studies have shown that the prominent binding sites for synthesized complexes against HeLa cell lines, which is comparable with standard Cisplatin drugs and other Ruthenium complexes.
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    EVALUATION OF THE SYNTHESIZED NOVEL IRIDIUM (III) COMPLEXES AGAINST HELA CELL LINES THROUGH IN-SILICO, IN-VITRO AND DNA NICKING
    (Asian Pacific Journal of Cancer Prevention, 2021-02) Sathya Priyadarshini, G; Aathi, Muthusankar; Ramesh, Subramani; Selvi, Gopal
    Globally, the pharmaceutical industry is continuously driven in search of new anticancer drugs due to increasing rate of cancer patients. Clinical trials of Cisplatin has been explored, however, usage of Cisplatin as a drug is limited due to its various side effects, hence, alternative to platinum based complex drugs and its analogues are needed. Iridium complexes have been attracted widespread interests by virtue of their pharmacological and photo-physical properties; however the less number of complexes was reported in the literature. In this article, a new series of novel Iridium (III) complexes were synthesized using substituted quinoline Schiff Base (SB) ligands and characterized by spectroscopic techniques. The in- vitro cyto-toxicity assay showed that the Iridium (III) complex activity is equal to standard Cisplatin. In addition, computational docking studies have shown that the prominent binding sites for synthesized complexes against HeLa cell lines, which is comparable with standard Cisplatin drugs and other Ruthenium complexes.
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    TRANSCRIPTOMICS, CHEMINFORMATICS, AND SYSTEMS PHARMACOLOGY STRATEGIES UNVEIL THE POTENTIAL BIOACTIVES TO COMBAT COVID-19
    (MDPI, 2022-09-13) Sivakumar, Adarshan; Sakthivel, Akassh; Krishnakumar, Avinash; Mathivanan, Bharathkumar; Pandiyan, Muthuramalingam; Hyunsuk, Shin; Venkidasamy, Baskar; Jen-Tsung, Chen; Veluswamy, Bhuvaneshwari; Manikandan, Ramesh
    Coronavirus disease (COVID-19) is a viral disease caused by the SARS-CoV-2 virus and is becoming a global threat again because of the higher transmission rate and lack of proper therapeutics as well as the rapid mutations in the genetic pattern of SARS-CoV-2. Despite vaccinations, the prevalence and recurrence of this infection are still on the rise, which urges the identification of potential global therapeutics for a complete cure. Plant-based alternative medicine is becoming popular worldwide because of its higher efficiency and minimal side effects. Yet, identifying the potential medicinal plants and formulating a plant-based medicine is still a bottleneck. Hence, in this study, the systems pharmacology, transcriptomics, and cheminformatics approaches were employed to uncover the multi-targeted mechanisms and to screen the potential phytocompounds from significant medicinal plants to treat COVID-19. These approaches have identified 30 unique COVID-19 human immune genes targeted by the 25 phytocompounds present in four selected ethnobotanical plants. Differential and co-expression profiling and pathway enrichment analyses delineate the molecular signaling and immune functional regulations of the COVID-19 unique genes. In addition, the credibility of these compounds was analyzed by the pharmacological features. The current holistic finding is the first to explore whether the identified potential bioactives could reform into a drug candidate to treat COVID-19. Furthermore, the molecular docking analysis was employed to identify the important bioactive compounds; thus, an ultimately significant medicinal plant was also determined. However, further laboratory evaluation and clinical validation are required to determine the efficiency of a therapeutic formulation against COVID-19.