Citations (31)
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Ramar Vanajothi, Hemamalini Vedagiri, Mysoon M. Al-Ansari, Latifah A. Al-Humaid & Premkumar Kumpati. (2022) Pharmacophore based virtual screening, molecular docking and molecular dynamic simulation studies for finding ROS1 kinase inhibitors as potential drug molecules. Journal of Biomolecular Structure and Dynamics 40:8, pages 3385-3399.
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Sankar Muthumanickam, Thangamariyappan Indhumathi, Pandi Boomi, Ramachandran Balajee, Jeyaraman Jeyakanthan, Krishnan Anand, Sundaram Ravikumar, Ponnuchamy Kumar, Arumugam Sudha & Zhihui Jiang. (2022) In silico approach of naringin as potent phosphatase and tensin homolog (PTEN) protein agonist against prostate cancer. Journal of Biomolecular Structure and Dynamics 40:4, pages 1629-1638.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Rajaram Abhirami, Evzen Boura & Sanjeev Kumar Singh. (2021) Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19. Journal of Biomolecular Structure and Dynamics 39:13, pages 4582-4593.
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Umesh , Debanjan Kundu, Chandrabose Selvaraj, Sanjeev Kumar Singh & Vikash Kumar Dubey. (2021) Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target. Journal of Biomolecular Structure and Dynamics 39:9, pages 3428-3434.
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Tuncay Karakurt, Alaaddin Cukurovali & İbrahim Kani. (2020) Structure of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole by combined X-Ray crystallographic and molecular modelling studies. Molecular Physics 118:15.
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Ramar Vanajothi, Vedagiri Hemamalini, Jeyaraman Jeyakanthan & Kumpati Premkumar. (2020) Ligand-based pharmacophore mapping and virtual screening for identification of potential discoidin domain receptor 1 inhibitors. Journal of Biomolecular Structure and Dynamics 38:9, pages 2800-2808.
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Sitrarasu Vijaya Prabhu & Sanjeev Kumar Singh. (2018) Atom-based 3D-QSAR, induced fit docking, and molecular dynamics simulations study of thieno[2,3-b]pyridines negative allosteric modulators of mGluR5. Journal of Receptors and Signal Transduction 38:3, pages 225-239.
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Bhuvaneshwari Sampath & Kavitha Sankaranarayanan. (2016) Glu106 targeted inhibitors of ORAI1 as potential Ca2+ release-activated Ca2+ (CRAC) channel blockers – molecular modeling and docking studies. Journal of Receptors and Signal Transduction 36:6, pages 572-585.
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Jiu-Yu Zhan, Ji-Long Zhang, Yan Wang, Ye Li, Hong-Xing Zhang & Qing-Chuan Zheng. (2016) Exploring the interaction between human focal adhesion kinase and inhibitors: a molecular dynamic simulation and free energy calculations. Journal of Biomolecular Structure and Dynamics 34:11, pages 2351-2366.
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Vyacheslav O. Tsvetkov, Irina A. Shpirnaya, Karina I. Valiakhmetova & Rinat I. Ibragimov. (2015) 167 Physico-chemical characterization of amylases of L. decemlineata and their inhibitors from plants. Journal of Biomolecular Structure and Dynamics 33:sup1, pages 109-110.
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A. Nandy, K. Roy & A. Saha. (2015) Exploring molecular fingerprints of selective PPARδ agonists through comparative and validated chemometric techniques . SAR and QSAR in Environmental Research 26:5, pages 363-382.
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Jeyachandran Sivakamavalli, Chandrabose Selvaraj, Sanjeev Kumar Singh & Baskaralingam Vaseeharan. (2014) Exploration of protein–protein interaction effects on α-2-macroglobulin in an inhibition of serine protease through gene expression and molecular simulations studies. Journal of Biomolecular Structure and Dynamics 32:11, pages 1841-1854.
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Articles from other publishers (19)
Debashis Roy Chowdhury, Rajat Ghosh, Sudhan Debnath & Samhita Bhaumik. (2023) Potential peptidyl arginine deiminase type 4 inhibitors from Morinda citrifolia: a structure-based drug design approach. In Silico Pharmacology 11:1.
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Muthumanickam Sankar, Balajee Ramachandran, Boomi Pandi, Nachiappan Mutharasappan, Vidhyavathi Ramasamy, Poorani Gurumallesh Prabu, Gowrishankar Shanmugaraj, Yao Wang, Brintha Muniyandai, Subaskumar Rathinasamy, Balakumar Chandrasekaran, Mohammad F. Bayan, Jeyakanthan Jeyaraman, Gurumallesh Prabu Halliah & Solomon King Ebenezer. (2021) In silico Screening of Natural Phytocompounds Towards Identification of Potential Lead Compounds to Treat COVID-19. Frontiers in Molecular Biosciences 8.
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Chandrabose Selvaraj, Dhurvas Chandrasekaran Dinesh, Umesh Panwar, Evzen Boura & Sanjeev Kumar Singh. (2021) High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3. IEEE/ACM Transactions on Computational Biology and Bioinformatics 18:4, pages 1262-1270.
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Chandrabose Selvaraj, Gurudeeban Selvaraj, Randa Mohamed Ismail, Rajendran Vijayakumar, Alaa Baazeem, Dong-Qing Wei & Sanjeev Kumar Singh. (2021) Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors. Saudi Journal of Biological Sciences 28:7, pages 3650-3659.
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Brigitta Elsässer & Peter Goettig. (2021) Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies. International Journal of Molecular Sciences 22:6, pages 3232.
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Ishwar Chandra, Chirasmita Nayak & Sanjeev Kumar Singh. 2021. Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design. Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design
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Mustafa Er, Arif Özer, Şahin Direkel, Tuncay Karakurt & Hakan Tahtaci. (2019) Novel substituted benzothiazole and Imidazo[2,1-b][1,3,4]Thiadiazole derivatives: Synthesis, characterization, molecular docking study, and investigation of their in vitro antileishmanial and antibacterial activities. Journal of Molecular Structure 1194, pages 284-296.
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Tuncay KARAKURT, Seher MERAL & Ayşen ALAMAN AĞAR. (2019) Schiff Bazı İçeren Tek Kristal Bileşik Üzerinde X-Işınları, Spektroskopik ve Moleküler Doking ÇalışmalarıX-Rays, Spectroscopic and Molecular Docking Studies on Single Crystal Compounds Containing Schiff Base. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 23:2, pages 505-514.
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Tuncay Karakurt, Alaaddin Cukurovali, Nuriye Tuna Subasi, Abdurrahman Onaran, Abdulilah Ece, Sıtkı Eker & Ibrahim Kani. (2018) Experimental and theoretical studies on tautomeric structures of a newly synthesized 2,2′(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene))diphenol. Chemical Physics Letters 693, pages 132-145.
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Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrel & Jack A. Tuszynski. 2017. Pharmaceutical Sciences. Pharmaceutical Sciences
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Tuncay Karakurt, Alaaddin Cukurovali, Nuriye Tuna Subasi & Ibrahim Kani. (2016) Molecular structure and computational studies on 2-((2-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono)methyl)phenol monomer and dimer by DFT calculations. Journal of Molecular Structure 1125, pages 433-442.
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Jeyachandran Sivakamavalli, Chandrabose Selvaraj, Sanjeev Kumar Singh & Baskaralingam Vaseeharan. (2016) Modeling of macromolecular proteins in prophenoloxidase cascade through experimental and computational approaches. Biotechnology and Applied Biochemistry 63:6, pages 779-788.
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William J. Bradshaw, Abigail H. Davies, Christopher J. Chambers, April K. Roberts, Clifford C. Shone & K. Ravi Acharya. (2015) Molecular features of the sortase enzyme family. FEBS Journal 282:11, pages 2097-2114.
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Chandrabose Selvaraj, Ankur OmerPoonam SinghSanjeev Kumar Singh. (2015) Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Molecular BioSystems 11:1, pages 178-189.
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Chandrabose Selvaraj, Jeyachandran Sivakamavalli, Baskaralingam Vaseeharan, Poonam Singh & Sanjeev Kumar Singh. (2014) Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study. Journal of Molecular Modeling 20:8.
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Jeyachandran Sivakamavalli, Chandrabose Selvaraj, Sanjeev Kumar Singh & Baskaralingam Vaseeharan. (2014) Interaction investigations of crustacean β-GBP recognition toward pathogenic microbial cell membrane and stimulate upon prophenoloxidase activation. Journal of Molecular Recognition 27:4, pages 173-183.
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Chandrabose Selvaraj, Poonam Singh & Sanjeev Kumar Singh. (2013) Investigations on the Interactions of λPhage-Derived Peptides Against the SrtA Mechanism in Bacillus anthracis. Applied Biochemistry and Biotechnology 172:4, pages 1790-1806.
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Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrel & Jack A. Tuszynski. (2014) Rational Drug Design. International Journal of Computational Models and Algorithms in Medicine 4:1, pages 59-85.
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Chandrabose Selvaraj, Jeyachandran Sivakamavalli, Baskaralingam Vaseeharan, Poonam Singh & Sanjeev Kumar Singh. (2014) Structural elucidation of SrtA enzyme in Enterococcus faecalis: an emphasis on screening of potential inhibitors against the biofilm formation. Mol. BioSyst. 10:7, pages 1775-1789.
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