A Multi-target Drug Designing for BTK, MMP9, Proteasome and TAK1 for the Clinical Treatment of Mantle Cell Lymphoma

Shahrukh       Qureshi; Ravina       Khandelwal; Maddala       Madhavi; Naveesha       Khurana; Neha       Gupta; Saurav    K.   Choudhary; Revathy    A.    Suresh; Lima       Hazarika; Chillamcherla    D.   Srija; Khushboo       Sharma; Mali    R.   Hindala; Tajamul       Hussain; Anuraj       Nayarisseri; Sanjeev    K.   Singh
Abstract

Background: Mantle cell lymphoma (MCL) is a type of non-Hodgkin lymphoma characterized by the mutation and overexpression of the cyclin D1 protein by the reciprocal chromosomal translocation t(11;14)(q13:q32).
Aim: The present study aims to identify potential inhibition of MMP9, Proteasome, BTK, and TAK1 and determine the most suitable and effective protein target for the MCL.
Methodology: Nine known inhibitors for MMP9, 24 for proteasome, 15 for BTK and 14 for TAK1 were screened. SB-3CT (PubChem ID: 9883002), oprozomib (PubChem ID: 25067547), zanubrutinib (PubChem ID: 135565884) and TAK1 inhibitor (PubChem ID: 66760355) were recognized as drugs with high binding capacity with their respective protein receptors. 41, 72, 102 and 3 virtual screened compounds were obtained after the similarity search with compound (PubChem ID:102173753), PubChem compound SCHEMBL15569297 (PubChem ID:72374403), PubChem compound SCHEMBL17075298 (PubChem ID:136970120) and compound CID: 71814473 with best virtual screened compounds.
Result: MMP9 inhibitors show commendable affinity and good interaction profile of compound holding PubChem ID:102173753 over the most effective established inhibitor SB-3CT. The pharmacophore study of the best virtual screened compound reveals its high efficacy based on various interactions. The virtual screened compound's better affinity with the target MMP9 protein was deduced using toxicity and integration profile studies.
Conclusion: Based on the ADMET profile, the compound (PubChem ID: 102173753) could be a potent drug for MCL treatment. Similar to the established SB-3CT, the compound was non-toxic with LD50 values for both the compounds lying in the same range.
Keywords: MMP9, Proteasome, BTK, TAK1, Mantle cell lymphoma, Molecular docking, Virtual screening, ADMET, OSIRIS.
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Graphical Abstract

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DOI https://dx.doi.org/10.2174/1568026621666210119112336	Print ISSN 1568-0266
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