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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 13
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Research Articles

Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations study for the identification of LIM kinase-1 inhibitors

Ravi Singha Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, IndiaORCID Iconhttps://orcid.org/0000-0002-2737-2205
ORCID Icon,
Ankit Vyankatrao Poklea Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, India
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Powsali Ghosha Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, India
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Ankit Ganeshpurkarb Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharti Vidyapeeth, Erandwane, Pune, IndiaORCID Iconhttps://orcid.org/0000-0002-2029-3424
ORCID Icon,
Rayala Swethaa Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, India
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Sushil Kumar Singha Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, IndiaORCID Iconhttps://orcid.org/0000-0003-0473-5824
ORCID Icon &
Ashok Kumara Department of Pharmaceutical Engineering & Technology, Pharmaceutical Chemistry Research Laboratory 1, Indian Institute of Technology (Banaras Hindu University), Varanasi, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-0561-9983
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Pages 6089-6103 | Received 09 Feb 2022, Accepted 09 Jul 2022, Published online: 21 Jul 2022

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Powsali Ghosh, Ravi Singh, Ankit Ganeshpurkar, Rayala Swetha, Devendra Kumar, Sushil Kumar Singh & Ashok Kumar. (2023) Identification of potential death-associated protein kinase-1 (DAPK1) inhibitors by an integrated ligand-based and structure-based computational drug design approach. Journal of Biomolecular Structure and Dynamics 41:20, pages 10785-10797.
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Articles from other publishers (2)

Hélène Bénédetti & Béatrice Vallée. (2023) LIM Kinases: From Molecular to Pathological Features. Cells 12:12, pages 1649.
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Muhammad Bilal Azmi, Fearoz Khan, Uzma Asif, Beenish Khurshid, Abdul Wadood, Shamim Akhtar Qureshi, Syed Danish Haseen Ahmed, Hina Akram Mudassir, Sadia Ikhlaque Sheikh & Nazia Feroz. (2023) In Silico Characterization of Withania coagulans Bioactive Compounds as Potential Inhibitors of Hydroxymethylglutaryl (HMG-CoA) Reductase of Mus musculus . ACS Omega 8:5, pages 5057-5071.
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