共查询到20条相似文献,搜索用时 31 毫秒
1.
Jayaraman Selvaraj Veeraraghavan Vishnupriya Hussain Sardar Janardhana Papayya Balakrishna Josephine Rex Surapaneni Krishna Mohan Periyasamy Vijayalakshmi Rajagopal Ponnulakshmi 《Bioinformation》2020,16(10):753
Cyclooxygenase-2 (COX-2) is liked with breast cancer. Therefore, it is of interest to design and develop new yet effective compounds against COX-2 from medicinal plants such as the natural alkaloid compounds. We document the optimal binding features of aristolochicacid with COX-2 protein for further consideration. 相似文献
2.
Jayaraman Selvaraj Shazia Fathima JH Venkatacalam Sivabalan Umapathy Vidhya Rekha Rajagopal Ponnulakshmi Veeraraghavan Vishnupriya Malathi Kullappan Radhika Nalinakumari Sreekandan Surapaneni Krishna Mohan Periyasamy Vijayalakshmi 《Bioinformation》2021,17(1):200
Cornulin (CRNN) is linked with tumour progression. Therefore, it is of interest to document data on the molecular modeling of cornulin (CRNN) for docking with phytocompounds (Pyrazinamide, Anisotine, Vasicinone, Vasicoline) from Justicia adhatoda L. Thus, we document the optimal binding features of these compounds with the cornulin model for further consideration. 相似文献
3.
Jayaraman Selvaraj Umapathy Vidhya Rekha Shazia Fathima JH Venkatacalam Sivabalan Rajagopal Ponnulakshmi Veeraraghavan Vishnupriya Malathi Kullappan Radhika nalinakumari Sreekandan Surapaneni Krishna Mohan 《Bioinformation》2021,17(1):167
It is of interest to document the moelcular docking analysis of SARS-CoV-2 linked RNA dependent RNA polymerase (RdRp) with compounds from Plectranthus amboinicus. Hence, we report the binding features of rutin, Luteolin, Salvianolic acid A, Rosmarinic acid and p-Coumaric acid with the target protein SARS-CoV-2 linked RNA dependent RNA polymerase (RdRp) for further consideration. 相似文献
4.
Sumetha Suga Deiva Suga Surapaneni Krishna Mohan Radhika Nalinakumari Sreekandan Malathi K Devakumar Kamaraj Vishnu Priya Veeraraghavan Selvaraj Jayaraman Ponnulakshmi Rajagopal 《Bioinformation》2020,16(11):923
It is of interest to document the molecular docking analysis of phytocompounds from Andrographis paniculata binding with protein NOTCH1 in the Notch-signaling pathway in the context of cancer. Hence, we document the binding features of neoandrographolide, 14-deoxyandrographolide, androgapholide and andrograpanin with proteins in the notch-signaling pathway for further consideration. 相似文献
5.
It is known that tomato (Lycopersicon esculentum) contains bioactive compounds to combat type-2 diabetes. Therefore, it is of interest to document data from the molecular docking analysis of compounds from Lycopersicon esculentum with the insulin receptors to combat type-2 diabetes. We report the binding features of cinnamic acid, chlorogenic acid, gallic acid & glucoside with insulin receptors for further consideration. 相似文献
6.
Jayaraman Selvaraj Veeraraghavan Vishnupriya Hussain Sardar Janardhana Papayya Balakrishna Josephine Rex Surapaneni Krishna Mohan Periyasamy Vijayalakshmi Rajagopal Ponnulakshmi 《Bioinformation》2020,16(11):801
Beta-catenin is linked with colorectal cancer (CRC). Therefore, it is of interest to design and develop novel compounds to combat CRC. Hence, we document compounds (chlorogenic acid, gallic acid, protocatechuic acid, quercetin and vanillic acid) from Lycopersicon esculentum with optimal binding features for further consideration. 相似文献
7.
Karthick Dharmalingam Velvizhi Dharmalingam Satheesh Durairaj Praveen Sharma Selvaraj Jayaraman Sarita Choudhary 《Bioinformation》2021,17(10):861
Apoptosis requires cellular proteins from the B-cell lymphoma 2 (BCL-2) family linked to breast cancer. Therefore, it is of interest to document the Molecular docking analysis data of penta galloyl glucose with the bcl-2 family of anti-apoptotic targets (Bcl-2, BCL-XL, Caspase 3, and Caspase 9). Data shows that Pentagalloyl glucose have optimal binding features with Bcl-2, BCL-XL, Caspase 3, and Caspase 9 proteins with binding energy of -8.6,-7,-7.5 and 4.4 kcal/mol respectively for further consideration in this context. 相似文献
8.
The pyruvate kinase M2 isoform (PKM2) is linked with cancer. Therefore, it is of interest to document the molecular docking analysis of Pyruvate Kinase M2 (PDB ID: 4G1N) with potential activators from the ZINC database. Thus, we document the optimal molecular docking features of a compound having ID ZINC000034285235 with PKM2 for further consideration. 相似文献
9.
Anitha Roy 《Bioinformation》2021,17(1):23
EGFR is linked with oral cancer. Therefore, it is of interest document the molecular docking analysis of compounds from Andrographis paniculata with EGFR. Data shows the binding features of five compounds 14- acetylandrographolide, andrograpanin, andrographolide, isoandrographolide and neoandrographolide from Andrographis paniculata with EGFR for further consideration. 相似文献
10.
Selvaraj Jayaraman Vishnupriya Veeraraghavan Radhika Nalinakumari Sreekandan Surapaneni Krishna Mohan Sumetha Suga Deiva Suga Devakumar Kamaraj Sonaimuthu Mohandoss Sravanthi Koora 《Bioinformation》2020,16(11):888
BRCA1 is a human tumour suppression gene. Therefore, it is of interest to document the Molecular docking analysis data of the BRCA1 protein with compounds from Justica adhatoda L (adhatoda). We report that Amrinone, Hexadecanoic acid, Pyrazinamide & Vasicinone have acceptable binding features with the BRCA1 protein for further consideration. 相似文献
11.
S Saleem Basha Dhirendra Tripathi Sravanthi Koora K Satyanarayana Selvaraj Jayaraman 《Bioinformation》2021,17(5):568
The use of "kabasura kudineer" (liquid soup made from Indian medicinal plants) for combating COVID-19 has been common in the states of Tamilnadu and Puducherry, India during the pandemic. Therefore, it is of interest to document the molecular docking analysis of IL-6 inhibitors with potential antiviral compounds from "kabasura kudineer" extract. We show the optimal binding features of gallic acid and luteolin with the Interleukin-6 protein for further consideration. 相似文献
12.
Mallikarjun S Beelagi Manoj Manjunath Bongale Anisha S Jain Kollur Shiva Prasad Sharanagouda S Patil Govindappa Mellappa Chandan Dharmashekar P Ashwini R Triveni Chandan Shivamallu Chandrashekar Srinivasa 《Bioinformation》2021,17(5):557
Acute bronchitis is a lower respiratory tract lung infection that causes bronchial inflammation. The known protein drug targets are peptidoglycan D, D-transpeptidase, and DNA topoisomerase 4 subunit A for bronchitis linked infections. These are the membrane associated macromolecules which takes a major role in the formation of cell wall membrane by synthesising the cross-linked peptidoglycan. Therefore, it is of interest to design molecules with improved binding features with these protein targets. Hence, we document the molecular docking analysis data of four phytocompounds from Acacia farnesiana having optimal binding features with these targets linked to bronchitis for further consideration. 相似文献
13.
Ramajayam Govindan Venkatachalam Sivabalan Shazia Fathima JH Umaphathy Vidhya Rekha Senthilkumar Kalimuthu Selvaraj Jayaraman Kirubhanand Chandrasekaran 《Bioinformation》2020,16(11):937
The MUC1 oncoprotein is known to be linked with different types of cancer. Therefore, it is of interest to document the molecular docking analysis of compounds from Justica adhatoda L with the MUC1 oncoprotein. We report the structure based molecular binding features compounds such as amrinone, ethambutol, pyrazinamide and vasicoline the MUC1 oncoprotein for further consideration in drug discovery. 相似文献
14.
JH Shazia Fathima Jayaraman Selvaraj Venkatacalam Sivabalan Umapathy Vidhya Rekha Rajagopal Ponnulakshmi Veeraraghavan Vishnupriya Malathi Kullappan Radhika nalinakumari Sreekandan Surapaneni Krishna Mohan 《Bioinformation》2021,17(1):206
Matrix metalloproteinase protein-2 (MMP-2) is linked to the human oral squamous cell carcinoma. Therefore, it is of interest to design new inhibitors for MMP-2 to combat the disease. Thus, we document the molecular docking features of Aristolochic acid, Cryptopleurine, Epipodophyllotoxin, and Fagaronine with MMP-2 for further consideration. 相似文献
15.
Kirubhanand Chandrashekar Ponnulakshmi Rajagopal Shazia Fathima JH Saravanan Radhakrishnan Vijaya Prakash Krishnan Muthaiah Bharat Ramrao Sontakke Vishwajit Ravindra Deshmukh Vijayalakshmi Periyasamy Gayatri Girish Muthiyan Aaditya Madhusudan Tarnekar TS Gugapriya Patil Ashlesh Laxman Satyendra Chandra Tripathi Selvaraj Jayaraman 《Bioinformation》2021,17(10):866
Cissampelos pareira Linn. is a climbing herb known in Indian traditional medicine as laghupatha. It belongs to the Menispermaceae family. The enzyme glycogen phosphorylase (GP) is a promising target for the treatment of type-2 diabetes (T2DM). A variety of natural product inhibitors with both pharmaceutical and nutraceutical potential have been reported in the search for powerful, selective and drug-like GP inhibitors that could lead to hypoglycemic medicines. Therefore, it is of interest to document the molecular docking analysis data of glycogen phosphorylase with compounds from Cissampelos pareira Linn. We report the optimal binding features of 4 compounds namely Trans-N-feruloyltyramine, Coclaurine, Magnoflorine, and Curine with the target protein for further consideration in the context of T2DM. 相似文献
16.
Amit Kumar Solanki Abhishek Acharya Himani Kaushik Bharti Bhatia Lalit C Garg 《Bioinformation》2021,17(6):628
Beta toxin from Clostridium perfringens after being secreted in gut is capable of causing necrotic enteritis in humans and several other animal species and does not respond to routinely used antibiotics. Therefore, there is a need to design an effective inhibitor for the Clostridium perfringens beta toxin (CPB) using cutting edge drug discovery technologies. Hence, potential CPB inhibitors were identified using computer aided screening of compounds from the ZINC database. Further, we document the molecular docking analysis of Clostridium perfringens beta toxin model (that revealed 4 binding pockets, A-D) with the identified potential inhibitors. We show that ZINC291192 [N-[(1-methylindol-3-yl) methyl eneamino]-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8- carboxamide] has optimal binding features with calculated binding energy of -10.38 kcal/mol and inhibition constant of 24.76 nM for further consideration. 相似文献
17.
Janus kinase 2 (JAK2) is a tyrosine kinase receptor that belongs to the JAK family kinases is linked to oral cancer. We describe the molecular binding analysis of JAK2 with 23 compounds from tomotoes. Docking data shows five compounds (rutin, qucertin, narigenin, chlrogenia acid & kaempferol) with optimal binding features with JAK2 for further consideration. 相似文献
18.
Dhirendra Tripathi Sravanthi Koora K Satyanarayana S Saleem Basha Selvaraj Jayaraman 《Bioinformation》2021,17(6):623
Piper longum (Indian long pepper) is known for its use as an anti inflammatory agent in Indian Ayurvedic System of medicine. Therefore, it is of interest to document the molecular docking analysis of compounds from Piper longum with COX-2 using the Autodock Vina PyRx tool. Molecular docking results show that asarinine, sesamine, fargesin, and piperlonguminine have optimal binding energy of 10, 10, -9.5 and 9.4 Kcal/mol, respectively for further consideration. 相似文献
19.
Karthick Dharmalingam Velvizhi Dharmalingam Satheesh Durairaj Praveen Sharma Selvaraj Jayaraman 《Bioinformation》2021,17(11):924
It is of interest to document the molecular docking analysis data of penta-galloyl-glucose with VEGF signaling molecules in the context of cancer. Data shows that penta-galloyl-glucose have optimal binding affinities with VEGF-A,VEGFR-2, PKC, RAF, MEK, ERK and AKT with binding affinity of -7.9,-8.3,-8.6, -3.7,10.1,-9 and -10.8 kcal/mol respectively for further consideration in this context. 相似文献
20.
Preetha Santhakumar Lavanya Prathap Anitha Roy Selvaraj Jayaraman M Jeevitha 《Bioinformation》2021,17(2):356
It is of interest to document the molecular docking analysis based binding data of furfural and isoginkgetin with heme oxygenase I and PPARγ in the context of inflammation for further consideration in drug design and development. 相似文献