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Felix O. Okunlola, Fisayo A. Olotu & Mahmoud E. S. Soliman. (2022) Unveiling the mechanistic roles of chlorine substituted phthalazinone-based compounds containing chlorophenyl moiety towards the differential inhibition of poly (ADP-ribose) polymerase-1 in the treatment of lung cancer. Journal of Biomolecular Structure and Dynamics 40:21, pages 10878-10886.
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Felix O. Okunlola, Oluwole B. Akawa & Mahmoud E. S. Soliman. (2022) Could the spanning of NAM-AD subsites by poly (ADP ribose) polymerase inhibitors potentiate their selective inhibitory activity in breast cancer treatment? Insight from biophysical computations. Molecular Simulation 48:2, pages 131-139.
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Kader Sahin & Serdar Durdagi. (2021) Identifying new piperazine-based PARP1 inhibitors using text mining and integrated molecular modeling approaches. Journal of Biomolecular Structure and Dynamics 39:2, pages 681-690.
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Petar Žuvela, J. Jay Liu, Myunggi Yi, Paweł P. Pomastowski, Gulyaim Sagandykova, Mariusz Belka, Jonathan David, Tomasz Bączek, Krzysztof Szafrański, Beata Żołnowska, Jarosław Sławiński, Claudiu T. Supuran, Ming Wah Wong & Bogusław Buszewski. (2018) Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes. Journal of Enzyme Inhibition and Medicinal Chemistry 33:1, pages 1430-1443.
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Ramin Ekhteiari Salmas, Ayhan Unlu, Muhammet Bektaş, Mine Yurtsever, Mert Mestanoglu & Serdar Durdagi. (2017) Virtual screening of small molecules databases for discovery of novel PARP-1 inhibitors: combination of in silico and in vitro studies. Journal of Biomolecular Structure and Dynamics 35:9, pages 1899-1915.
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Ramin Ekhteiari Salmas, Mine Yurtsever & Serdar Durdagi. (2017) Atomistic molecular dynamics simulations of typical and atypical antipsychotic drugs at the dopamine D2 receptor (D2R) elucidates their inhibition mechanism. Journal of Biomolecular Structure and Dynamics 35:4, pages 738-754.
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Belma Zengin Kurt, Fatih Sonmez, Serdar Durdagi, Busecan Aksoydan, Ramin Ekhteiari Salmas, Andrea Angeli, Mustafa Kucukislamoglu & Claudiu T. Supuran. (2017) Synthesis, biological activity and multiscale molecular modeling studies for coumaryl-carboxamide derivatives as selective carbonic anhydrase IX inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry 32:1, pages 1042-1052.
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Articles from other publishers (12)
Camara L. Casson, Sofia A. John & Meghan C. Ferrall-Fairbanks. (2023) Mathematical modeling of cardio-oncology: Modeling the systemic effects of cancer therapeutics on the cardiovascular system. Seminars in Cancer Biology 97, pages 30-41.
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Priya Sundararajan, Darjily Dharmaraj Rajaselvi, Suseela Vivekananthan & Shanmuga Priya Ramasamy. (2023) In-silico method for elucidation of prodigiosin as PARP-1 inhibitor a prime target of Triple-negative breast cancer. Bioorganic Chemistry 138, pages 106618.
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Kai Wang, Yizhou Wu, Lizhu Lai, Xin Wang & Shuya Sun. (2023) How ligands regulate the binding of PARP1 with DNA: Deciphering the mechanism at the molecular level. PLOS ONE 18:8, pages e0290176.
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Shuya Sun, Xin Wang, Rongfeng Lin & Kai Wang. (2022) Deciphering the functional mechanism of zinc ions of PARP1 binding with single strand breaks and double strand breaks. RSC Advances 12:30, pages 19029-19039.
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Iqbal Azad, Jawahar L. Jat, Ajay K. Yadav, Sudipta Saha & Yusuf Akhter. (2022) Evaluation of anticancer activity of N H/N-Me Aziridine derivatives as a potential poly (ADP-ribose) polymerase 1 inhibitor. Journal of Molecular Structure 1258, pages 132689.
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Angelika A. Adamus-Grabicka, Mateusz Daśko, Pawel Hikisz, Joachim Kusz, Magdalena Malecka & Elzbieta Budzisz. (2022) Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives. International Journal of Molecular Sciences 23:11, pages 6061.
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Vladimir Camel & Gaston Zolla. (2021) An Insight of RuBisCO Evolution through a Multilevel Approach. Biomolecules 11:12, pages 1761.
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Diana Montes-Grajales, Xiomara Morelos-Cortes & Jesus Olivero-Verbel. (2021) Discovery of New Protein Targets of BPA Analogs and Derivatives Associated with Noncommunicable Diseases: A Virtual High-Throughput Screening. Environmental Health Perspectives 129:3.
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Felix O. Okunlola, Opeyemi S. Soremekun, Fisayo A. Olotu & Mahmoud E. S. Soliman. (2020) Investigating the Mechanistic Inhibitory Discrepancies of Novel Halogen and Alkyl Di‐Substituted Oxadiazole‐Based Dibenzo‐Azepine‐Dione Derivatives on Poly (ADP‐Ribose) Polymerase‐1. Chemistry & Biodiversity 18:1.
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Anindita Mitra, Ria Biswas, Angshuman Bagchi & Rita Ghosh. (2019) Insight into the binding of a synthetic nitro-flavone derivative with human poly (ADP-ribose) polymerase 1. International Journal of Biological Macromolecules 141, pages 444-459.
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Sean W. Reilly, Laura N. Puentes, Khadija Wilson, Chia-Ju Hsieh, Chi-Chang Weng, Mehran Makvandi & Robert H. Mach. (2018) Examination of Diazaspiro Cores as Piperazine Bioisosteres in the Olaparib Framework Shows Reduced DNA Damage and Cytotoxicity. Journal of Medicinal Chemistry 61:12, pages 5367-5379.
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Sumedha Mukherjee, Gaurav Kumar & Ranjana Patnaik. (2017)
Identification of potential inhibitors of PARP-1, a regulator of caspase-independent cell death pathway, from
Withania somnifera
phytochemicals for combating neurotoxicity: A structure-based
in-silico
study
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