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Prediction of new C-terminal Hsp90 inhibitors based on deguelin scaffold: homology modeling, virtual screening, QM/MM docking, MM/GBSA, and molecular dynamics simulations.

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Title: Prediction of new C-terminal Hsp90 inhibitors based on deguelin scaffold: homology modeling, virtual screening, QM/MM docking, MM/GBSA, and molecular dynamics simulations.
Authors: Abbasi, Maryam1,2 (AUTHOR) mabbasi@hums.ac.ir, Talaei, Setareh3 (AUTHOR), Farshidfar, Gholamreza4 (AUTHOR)
Source: Research in Pharmaceutical Sciences. Nov/Dec2025, Vol. 20 Issue 6, p824-835. 12p.
Database: Academic Search Ultimate
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  Data: Prediction of new C-terminal Hsp90 inhibitors based on deguelin scaffold: homology modeling, virtual screening, QM/MM docking, MM/GBSA, and molecular dynamics simulations.
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  Data: <searchLink fieldCode="AR" term="%22Abbasi%2C+Maryam%22">Abbasi, Maryam</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> mabbasi@hums.ac.ir</i><br /><searchLink fieldCode="AR" term="%22Talaei%2C+Setareh%22">Talaei, Setareh</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Farshidfar%2C+Gholamreza%22">Farshidfar, Gholamreza</searchLink><relatesTo>4</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Research+in+Pharmaceutical+Sciences%22">Research in Pharmaceutical Sciences</searchLink>. Nov/Dec2025, Vol. 20 Issue 6, p824-835. 12p.
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=asn&AN=189327334
RecordInfo BibRecord:
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      – Type: doi
        Value: 10.4103/RPS.RPS_219_24
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      – Code: eng
        Text: English
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        PageCount: 12
        StartPage: 824
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      – TitleFull: Prediction of new C-terminal Hsp90 inhibitors based on deguelin scaffold: homology modeling, virtual screening, QM/MM docking, MM/GBSA, and molecular dynamics simulations.
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            NameFull: Abbasi, Maryam
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            NameFull: Talaei, Setareh
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            NameFull: Farshidfar, Gholamreza
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            – D: 01
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              Text: Nov/Dec2025
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              Y: 2025
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              Value: 20
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              Value: 6
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            – TitleFull: Research in Pharmaceutical Sciences
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