Probing the Molecular Basis of Aminoacyl-Adenylate Affinity With Mycobacterium tuberculosis Leucyl-tRNA Synthetase Employing Molecular Dynamics, Umbrella Sampling Simulations and Site-Directed Mutagenesis.

Autor: Volynets GP; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine.; Scientific Services Company Otava Ltd., Kyiv, Ukraine., Gudzera OI; Department of Protein Synthesis Enzymology, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Usenko MO; Department of Cell Regulatory Mechanisms, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Gorbatiuk OB; Department of Cell Regulatory Mechanisms, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Bdzhola VG; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Kotey IM; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Balanda AO; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Prykhod'ko AO; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine.; Scientific Services Company Otava Ltd., Kyiv, Ukraine., Lukashov SS; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Chuk OA; Kyiv Academic University, Kyiv, Ukraine., Skydanovych OI; Department of Protein Synthesis Enzymology, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Yaremchuk GD; Department of Protein Synthesis Enzymology, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Yarmoluk SM; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine., Tukalo MA; Department of Protein Synthesis Enzymology, Institute of Molecular Biology and Genetics, the NAS of Ukraine, Kyiv, Ukraine.

Publikováno v: Journal of molecular recognition : JMR [J Mol Recognit] 2024 Oct 31, pp. e3110. Date of Electronic Publication: 2024 Oct 31.

Design and synthesis of novel protein kinase CK2 inhibitors on the base of 4-aminothieno[2,3-d]pyrimidines.

Autor: Ostrynska OV; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Balanda AO; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Bdzhola VG; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Golub AG; Otava Ltd, 400 Applewood Crescent, Unit 100, Vaughan, Ontario L4K 0C3, Canada., Kotey IM; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Kukharenko OP; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Gryshchenko AA; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Briukhovetska NV; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine., Yarmoluk SM; Department of Medicinal Chemistry, Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., 03680 Kyiv, Ukraine. Electronic address: sergiy@yarmoluk.org.ua.

Publikováno v: European journal of medicinal chemistry [Eur J Med Chem] 2016 Jun 10; Vol. 115, pp. 148-60. Date of Electronic Publication: 2016 Mar 09.

Design, synthesis, docking, MD simulations, and anti-proliferative evaluation of thieno[2,3-d]pyrimidine derivatives as new EGFR inhibitors.

Autor: Sobh, Eman A.¹ (AUTHOR) Eman_abd-elfattah@phrm.menofia.edu.eg, Dahab, Mohammed A.² (AUTHOR) mohammeddahab@azhar.edu.eg, Elkaeed, Eslam B.³ (AUTHOR), Alsfouk, Aisha A.⁴ (AUTHOR), Ibrahim, Ibrahim M.⁵ (AUTHOR), Metwaly, Ahmed M.^6,7 (AUTHOR), Eissa, Ibrahim H.² (AUTHOR) Ibrahimeissa@azhar.edu.eg

Publikováno v: Journal of Enzyme Inhibition & Medicinal Chemistry. Dec2023, Vol. 38 Issue 1, p1-21. 21p.

The synthesis of 5-hetarylamino-3-aryl-1H-indazoles as inhibitors of protein kinase CK2.

Autor: Protopopov, M. V.¹ mykola.protopopov@imbg.org.ua, Vdovin, V. S.¹, Lukashov, S. S.¹, Ostrynska, O. V.¹, Borysenko, I. P.^1,2, Borovykov, O. V.¹, Starosyla, S. A.¹, Bilokin, Y. V.³, Kukharenko, O. P.¹, Bdzhola, V. G.¹, Yarmoluk, S. M.¹

Publikováno v: Biopolymers & Cell. 2020, Vol. 36 Issue 6, p466-476. 11p.

Hit identification of FGFR1 inhibitors using receptor-based virtual screening.

Autor: Tarnavskiy, S. S.¹, Protopopov, M. V.¹, Borovykov, O. V.¹, Prykhod'ko, A. O.¹, Bdzhola, V. G.¹, Yarmoluk, S. M.¹, Matyushok, V. I.¹, Balanda, A. O.¹

Publikováno v: Biopolymers & Cell. 2019, Vol. 35 Issue 2, p143-151. 9p. 5 Diagrams, 1 Chart.