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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 13
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Research Articles

Molecular docking and molecular dynamic studies: screening of phytochemicals against EGFR, HER2, estrogen and NF-KB receptors for their potential use in breast cancer

Gurubasavaraj Swamy Purawarga Matadaa Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-1978-6029View further author information
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Prasad Sanjay Dhiwara Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0002-2267-9494View further author information
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Nahid Abbasa Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0002-2877-760XView further author information
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Ekta Singha Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0001-6268-2041View further author information
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Abhishek Gharaa Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0002-4844-5776View further author information
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Arka Dasa Department of Pharmaceutical Chemistry, Acharya & BM Reddy College of Pharmacy, Rajiv Gandhi University of Health & Science Bengaluru, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0002-8862-7515View further author information
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Sapna Vyas Bhargavab Department of Zoology, Maa Bharti PG Science College, University of Kota, Rajasthan, IndiaORCID Iconhttps://orcid.org/0000-0003-3397-2511View further author information
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Pages 6183-6192 | Received 03 Dec 2020, Accepted 13 Jan 2021, Published online: 02 Feb 2021

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Muhammad Zubair, Sidra Khalil, Ijaz Rasul, Habibullah Nadeem, Fatima Noor, Sajjad Ahmad, Faris Alrumaihi, Khaled S. Allemailem, Ahmad Almatroudi, Faez Falah Alshehri & Zafer Saad Alshehri. (2023) Integrated molecular modeling and dynamics approaches revealed potential natural inhibitors of NF-κB transcription factor as breast cancer therapeutics. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Gurubasavaraja Swamy P. M.Nahid Abbas, Prasad Sanjay Dhiwar, Ekta Singh, Abhishek Ghara & Arka Das. (2023) Discovery of potential Aurora-A kinase inhibitors by 3D QSAR pharmacophore modeling, virtual screening, docking, and MD simulation studies. Journal of Biomolecular Structure and Dynamics 41:1, pages 125-146.
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Articles from other publishers (5)

Xue Zheng, Yujie Xing, Ke Sun, Hongzhen Jin, Wei Zhao & Fan Yu. (2023) Combination Therapy with Resveratrol and Celastrol Using Folic Acid‐Functionalized Exosomes Enhances the Therapeutic Efficacy of Sepsis. Advanced Healthcare Materials 12:29.
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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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Arka Das, Gurubasavaraja Swamy Purawarga Matada, Prasad Sanjay Dhiwar, Nulgumnalli Manjunathaiah Raghavendra, Nahid Abbas, Ekta Singh, Abhishek Ghara & Ganesh Prasad Shenoy. (2023) Molecular recognition of some novel mTOR kinase inhibitors to develop anticancer leads by drug-likeness, molecular docking and molecular dynamics based virtual screening strategy. Computational Toxicology 25, pages 100257.
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InnocentMary IfedibaluChukwu Ejiofor, Christabel Chikodili Ekeomodi, Augusta Ukamaka IlecChukwu & Maryann Chinedu Ochiamu. 2023. Targeted Cancer Therapy in Biomedical Engineering. Targeted Cancer Therapy in Biomedical Engineering 325 363 .
Mageshwaran Maran, Sanjay Gangadharan & Isaac Arnold Emerson. (2022) Molecular dynamics study of quercetin families and its derivative compounds from Carica papaya leaf as breast cancer inhibitors. Chemical Physics Letters 793, pages 139470.
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