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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 24
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Research Articles

Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation

Sagar Bargea Biochemistry and Drug Discovery Lab, Institute of Advanced Study in Science and Technology, Assam, India;b Department of Molecular Biology and Biotechnology, Cotton University, Panbazar, Assam, IndiaORCID Iconhttps://orcid.org/0000-0002-4377-372XView further author information
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Dhananjay Jadec Department of Pharmaceutical Chemistry, JSS College of Pharmacy, Ooty, Tamil Nadu, IndiaView further author information
,
Selvaraj Ayyamperumalc Department of Pharmaceutical Chemistry, JSS College of Pharmacy, Ooty, Tamil Nadu, IndiaView further author information
,
Prasenjit Mannaa Biochemistry and Drug Discovery Lab, Institute of Advanced Study in Science and Technology, Assam, IndiaView further author information
,
Jagat Boraha Biochemistry and Drug Discovery Lab, Institute of Advanced Study in Science and Technology, Assam, IndiaView further author information
,
Chandrasekar Moola Joghee Nanjanc Department of Pharmaceutical Chemistry, JSS College of Pharmacy, Ooty, Tamil Nadu, IndiaView further author information
,
Moola Joghee Nanjand Masi Consultants, Ooty, Tamil Nadu, IndiaView further author information
&
Narayan Chandra Talukdara Biochemistry and Drug Discovery Lab, Institute of Advanced Study in Science and Technology, Assam, India;e Assam Down Town University, Panikhaiti, Guwahati, Assam, IndiaCorrespondence[email protected]
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Pages 13799-13811 | Received 07 Mar 2021, Accepted 13 Oct 2021, Published online: 28 Oct 2021

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Sunil Kumar Patnaik, Selvaraj Ayyamperumal, Dhananjay Jade, Nagarjuna Palathoti, Krishna Swaroop Akey, Srikanth Jupudi, Michael A. Harrison, Sreenivasan Ponnambalam, Nanjan MJ & Chandrasekar MJN. (2023) Virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential inhibitors for cancer chemotherapy. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-24.
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Divya Sunder Raj, Dinesh Kumar Kesavan, Chidhambara Priya Dharshini Kottaisamy, V. Prasanth Kumar, Waheetha Hopper & Umamaheshwari Sankaran. (2023) Atomic level and structural understanding of natural ligands inhibiting Helicobacter pylori peptide deformylase through ligand and receptor based screening, SIFT, molecular dynamics and DFT – a structural computational approach. Journal of Biomolecular Structure and Dynamics 41:8, pages 3440-3461.
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A. N. Akimniyazova, T. K. Niyazova, O. Yu. Yurikova, A. Yu. Pyrkova, M. A. Zhanuzakov & A. T. Ivashchenko. (2022) piRNAs may regulate expression of candidate genes of esophageal adenocarcinoma. Frontiers in Genetics 13.
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