F-KCW-Department Publications

Permanent URI for this communityhttps://dspace.psgrkcw.com/handle/123456789/1

Browse

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

Search Results

Now showing 1 - 7 of 7
  • No Thumbnail Available
    Item
    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., 2023) Sivanandhan, M; Parasuraman, A
    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.
  • No Thumbnail Available
    Item
    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
    (Elsevier, 2023-06-09) 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.
  • No Thumbnail Available
    Item
    INSIGHTS FROM THE MOLECULAR DOCKING ANALYSIS OF COLISTIN WITH THE PMRA PROTEIN MODEL FROM ACINETOBACTER BAUMANNII
    (Pub Med, 2022) Shalini, Ganeshan; Mohammad, Reza Shakibaie; Rajaguru, Rajagopal
    Acinetobacter baumannii (AB) is one of the most common causes of nosocomial infections. Therefore, it is of interest to design and develop drugs against Acinetobacter baumannii. A strain of AB showing MIC 32 µg/ml against colistin was isolated from a hospital environment in Iran. Hence, we document data to glean insights from the molecular docking analysis of colistin with the PmrA protein from this bacterium.
  • Thumbnail Image
    Item
    EVALUATION OF THE SYNTHESIZED NOVEL IRIDIUM (III) COMPLEXES AGAINST HELA CELL LINES THROUGH IN-SILICO, IN-VITRO AND DNA NICKING
    (Shahid Beheshti University of Medical Sciences, 2021-02-22) 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.
  • No Thumbnail Available
    Item
    INSIGHTS FROM THE MOLECULAR DOCKING ANALYSIS OF COLISTIN WITH THE PMRA PROTEIN MODEL FROM ACINETOBACTER BAUMANNII
    (2022-01-21) Shalini, Ganeshan; Mohammad, Reza Shakibaie; Rajaguru, Rajagopal
    Acinetobacter baumannii (AB) is one of the most common causes of nosocomial infections. Therefore, it is of interest to design and develop drugs against Acinetobacter baumannii. A strain of AB showing MIC 32 µg/ml against colistin was isolated from a hospital environment in Iran. Hence, we document data to glean insights from the molecular docking analysis of colistin with the PmrA protein from this bacterium.
  • Thumbnail Image
    Item
    TRANSCRIPTOMICS, CHEMINFORMATICS, AND SYSTEMS PHARMACOLOGY STRATEGIES UNVEIL THE POTENTIAL BIOACTIVES TO COMBAT COVID-19
    (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.
  • No Thumbnail Available
    Item
    NEW TRANSITION METAL (II) COMPLEXES WITH NAPHTHOATE AND AMINOGUANIDINE-BASED LIGANDS: A COMBINED SPECTROSCOPIC AND THEORETICAL STUDY WITH ITS APPLICATIONS
    (Taylor & Francis, 2022-08-18) Ponnusamy, Kanchana; Natarajan, Aruna Devi; Balakrishnan, Prabha Devi; Sankaran, Shanmuga Sundari; Venkatesan, Hemapriya; Ill-Min, Chung; Mayakrishnan, Prabakaran
    A new series of transition metal complexes of Mn(ΙΙ), Fe(ΙΙ), Co(ΙΙ) and Ni(ΙΙ) is synthesized from aminoguanidine and 3-hydroxy-2-naphthoic acid ligands with the formula (N4H7C)2[M{(C10H6(O)(COO)}2]·2H2O. The synthesized complexes were characterized by analytical, spectral and thermal studies. The elemental analysis confirms the composition of the complexes. The XRD studies show that all the complexes are isostructural in nature. The complexes were screened for antimicrobial activity against a Gram-positive, Bacillus subtilis (B. subtilis), and a Gram-negative, Escherichia coli (E. coli), bacterial species. The antibacterial results were concurrent with the output of the DFT investigation of metal complex, showing that the aminoguanidine moiety plays a key role in biological activity. Molecular docking studies have been carried out to identify the binding affinity and the mode of interaction of metal complexes with E. coli protein (2FUM). Further the synthesized complex is used as a single source precursor for preparation of nano metal oxides. The photocatalytic activity was carried out using the metal oxide as catalyst for degradation of dye materials. The metal oxide is found to be an efficient catalyst for degradation of methyl orange dye.