Resonant inelastic x-ray scattering spectra in the hyperhoneycomb iridate $\beta$-Li$_2$IrO$_3$: First principles calculations

Autor: Antonov, V. N., Kukusta, D. A., Uba, L., Bonda, A., Uba, S.

Publikováno v: Phys. Rev. B 103, 235127 (2021)

We studied the electronic structure of $\beta$-Li$_2$IrO$_3$ insulator within the density-functional theory using the generalized gradient approximation with taking into account strong Coulomb correlations in the framework of the fully relativistic s

Externí odkaz: http://arxiv.org/abs/2101.06017

Ligand-based drug design of quinazolin-4(3H)-ones as breast cancer inhibitors using QSAR modeling, molecular docking, and pharmacological profiling.

Autor: Abdullahi SH; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, P.M.B.1045, Nigeria. sagirwasai@gmail.com., Uzairu A; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, P.M.B.1045, Nigeria., Shallangwa GA; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, P.M.B.1045, Nigeria., Uba S; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, P.M.B.1045, Nigeria., Umar AB; Department of Chemistry, Faculty of Physical Sciences, Ahmadu Bello University, Zaria, Kaduna State, P.M.B.1045, Nigeria.

Publikováno v: Journal of the Egyptian National Cancer Institute [J Egypt Natl Canc Inst] 2023 Aug 07; Vol. 35 (1), pp. 24. Date of Electronic Publication: 2023 Aug 07.

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Molecular docking simulation, drug-likeness assessment, and pharmacokinetic study of some cephalosporin analogues against a penicillin-binding protein of Salmonella typhimurium.

Autor: Ameji PJ; Department of Chemistry, Federal University Lokoja, P.M.B., 1154, Lokoja, Kogi State, Nigeria. ameji4real55@gmail.com., Uzairu A; Department of Chemistry, Ahmadu Bello University, 1044, Zaria, Kaduna State, Nigeria., Shallangwa GA; Department of Chemistry, Ahmadu Bello University, 1044, Zaria, Kaduna State, Nigeria., Uba S; Department of Chemistry, Ahmadu Bello University, 1044, Zaria, Kaduna State, Nigeria.

Publikováno v: The Journal of antibiotics [J Antibiot (Tokyo)] 2023 Apr; Vol. 76 (4), pp. 211-224. Date of Electronic Publication: 2023 Feb 08.