Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

In this work, three computational methods (Hatree-Fock (HF), Møller−Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based indenopyridopyrimidine (TUDHIPP) derivatives...

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Bibliographic Details
Main Authors: Mohamed E. Elshakre, Mahmoud A. Noamaan, Hussein Moustafa, Haider Butt
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:International Journal of Molecular Sciences
Subjects:
thiouracildihydroindenopyridopyrimidine (tudhipp)
dft
molecular docking simulation
drug likeness screening
structure activity and property relationships (sar/spr)
Online Access:https://www.mdpi.com/1422-0067/21/4/1253

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https://www.mdpi.com/1422-0067/21/4/1253

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