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Structure-based dis...
Structure-based discovery of novel small molecule inhibitors of platelet-derived growth factor-B
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- Zarei, Omid (author)
- Kurdistan Univ Med Sci, Cellular & Mol Res Ctr, Res Inst Hlth Dev, Sanandaj, Iran
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- Sarri, Niki (author)
- Uppsala universitet,Institutionen för medicinsk biokemi och mikrobiologi
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- Dastmalchi, Siavoush (author)
- Tabriz Univ Med Sci, Biotechnol Res Ctr, Tabriz, Iran;Tabriz Univ Med Sci, Sch Pharm, Tabriz, Iran
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- Zokai, Fateme (author)
- Tabriz Univ Med Sci, Biotechnol Res Ctr, Tabriz, Iran;Tabriz Univ Med Sci, Sch Pharm, Tabriz, Iran
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- Papadopoulos, Natalia (author)
- Uppsala universitet,Institutionen för medicinsk biokemi och mikrobiologi
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- Lennartsson, Johan, Professor, 1972- (author)
- Uppsala universitet,Institutionen för farmaceutisk biovetenskap
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- Heldin, Carl-Henrik, 1952- (author)
- Uppsala universitet,Institutionen för medicinsk biokemi och mikrobiologi
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- Hamzeh-Mivehroud, Maryam (author)
- Tabriz Univ Med Sci, Biotechnol Res Ctr, Tabriz, Iran;Tabriz Univ Med Sci, Sch Pharm, Tabriz, Iran
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(creator_code:org_t)
- Elsevier BV, 2020
- 2020
- English.
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In: Bioorganic chemistry (Print). - : Elsevier BV. - 0045-2068. ; 94
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Platelet-derived growth factor (PDGF) is a family of growth factors with mitogenic and chemotactic activity. However, uncontrolled and overactivated PDGF signaling has been implicated in a variety of diseases, such as cancers and atherosclerosis. In this context, inhibition of PDGF-PDGFR signaling is of paramount importance in progression of such diseases. The purpose of the current study was to identify novel PDGF-B inhibitors using virtual screening methods. To this end, a combination of molecular modeling techniques such as molecular docking and dynamics simulation, as well as drug likeness filtering criteria, was applied to select anti-PDGF peptidomimetic candidates based on crystallography solved structure of an anti-PDGF-B monoclonal antibody named, MOR8457. In vitro biological assays of the selected compounds revealed two of them being active at micromolar IC50, concentrations. The presented work can provide a framework for systematic peptidomimetic identification for anti-PDGF-B agents from large chemical libraries.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Läkemedelskemi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Medicinal Chemistry (hsv//eng)
Keyword
- Virtual screening
- Platelet-derived growth factor-B
- Molecular docking
- Molecular dynamics simulation
- Anti-PDGF-B agents
- MOR8457 antibody
Publication and Content Type
- ref (subject category)
- art (subject category)
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