Advanced search
Publication Cover
Journal of Biomolecular Structure and Dynamics Volume 38, 2020 - Issue 1
Journal homepage
441
Views
14
CrossRef citations to date
0
Altmetric
Research Articles

An insight into selective and potent inhibition of histone deacetylase 8 through induced-fit docking, pharmacophore modeling and QSAR studies

Kriti KashyapComputational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, IndiaView further author information
&
Rita KakkarComputational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, IndiaCorrespondence[email protected]
View further author information
Pages 48-65 | Received 26 Oct 2018, Accepted 27 Dec 2018, Published online: 07 Feb 2019

Citations (14)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (11)

Patil Shivprasad Suresh, Krishan Gopal Thakur & Upendra Sharma. (2023) Molecular docking and dynamic simulation approach to decipher steroidal sapogenins (genus Trillium) derived agonists for glucocorticoid receptor. Journal of Biomolecular Structure and Dynamics 41:1, pages 55-66.
Read now
Varun Dewaker, Ajay K. Srivastava, Ashish Arora & Yenamandra S. Prabhakar. (2021) Investigation of HDAC8-ligands’ intermolecular forces through molecular dynamics simulations: profiling of non-bonding energies to design potential compounds as new anti-cancer agents. Journal of Biomolecular Structure and Dynamics 39:13, pages 4726-4751.
Read now
Guoyi Yan, Dongxiao Li, Xinxin Zhong, Ge Liu, Xueqin Wang, Yuanxiang Lu, Fangyuan Qin, Yuqi Guo, Shaofeng Duan & Deyu Li. (2021) Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 39:6, pages 1928-1939.
Read now
Naushad Khan, Ruchika Bhat, Ashok K. Patel & Pratima Ray. (2021) Discovery of small molecule inhibitors of chikungunya virus proteins (nsP2 and E1) using in silico approaches. Journal of Biomolecular Structure and Dynamics 39:4, pages 1373-1385.
Read now
Kriti Kashyap & Rita Kakkar. (2021) Exploring structural requirements of isoform selective histone deacetylase inhibitors: a comparative in silico study. Journal of Biomolecular Structure and Dynamics 39:2, pages 502-517.
Read now
Sk. Abdul Amin, Nilanjan Adhikari & Tarun Jha. (2021) Development of decision trees to discriminate HDAC8 inhibitors and non-inhibitors using recursive partitioning. Journal of Biomolecular Structure and Dynamics 39:1, pages 1-8.
Read now
Shagun Krishna, Amar Deep Lakra, Nidhi Shukla, Saman Khan, Durga Prasad Mishra, Shakil Ahmed & Mohammad Imran Siddiqi. (2020) Identification of potential histone deacetylase1 (HDAC1) inhibitors using multistep virtual screening approach including SVM model, pharmacophore modeling, molecular docking and biological evaluation. Journal of Biomolecular Structure and Dynamics 38:11, pages 3280-3295.
Read now
Leandro A. Alves Avelar, Dusan Ruzic, Nemanja Djokovic, Thomas Kurz & Katarina Nikolic. (2020) Structure-based design of selective histone deacetylase 6 zinc binding groups. Journal of Biomolecular Structure and Dynamics 38:11, pages 3166-3177.
Read now
Suvankar Banerjee, Nilanjan Adhikari, Sk. Abdul Amin & Tarun Jha. (2020) Structural exploration of tetrahydroisoquinoline derivatives as HDAC8 inhibitors through multi-QSAR modeling study. Journal of Biomolecular Structure and Dynamics 38:5, pages 1551-1564.
Read now
Varun Dewaker, Pratik Narain Srivastava, Saroj Verma & Yenamandra S. Prabhakar. (2020) Molecular dynamics study of HDAC8-largazole analogues co-crystals for designing potential anticancer compounds. Journal of Biomolecular Structure and Dynamics 38:4, pages 1197-1213.
Read now
Jian Liu, Yehua Zhu, Yufang He, Haohao Zhu, Yi Gao, Zhi Li, Junru Zhu, Xinjie Sun, Fang Fang, Hongmei Wen & Wei Li. (2020) Combined pharmacophore modeling, 3D-QSAR and docking studies to identify novel HDAC inhibitors using drug repurposing. Journal of Biomolecular Structure and Dynamics 38:2, pages 533-547.
Read now

Articles from other publishers (3)

Aliki Drakontaeidi & Eleni Pontiki. (2023) A Review on Molecular Docking on HDAC Isoforms: Novel Tool for Designing Selective Inhibitors. Pharmaceuticals 16:12, pages 1639.
Crossref
Jian-Bo Tong, Ding Luo, Yi Feng, Shuai Bian, Xing Zhang & Tian-Hao Wang. (2021) Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis. Molecular Diversity 25:3, pages 1855-1872.
Crossref
Kriti Kashyap & Rita Kakkar. (2020) Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors. Computers in Biology and Medicine 123, pages 103850.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.