Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity.
J Mol Model
; 26(12): 341, 2020 Nov 16.
Article
in English
| MEDLINE | ID: covidwho-926723
ABSTRACT
HER-2 type breast cancer is one of the most aggressive malignancies found in women. Tucatinib is recently developed and approved as a potential medicine to fight this disease. In this manuscript, we present the gross structural features of this compound and its reactivity and wave function properties using computational simulations. Density functional theory was used to optimise the ground state geometry of the molecule and molecular docking was used to predict biological activity. As the electrons interact with electromagnetic radiations, electronic excitations between different energy levels are analysed in detail using time-dependent density functional theory. Various intermolecular and intermolecular interactions are analysed and reaction sites for attacking electrophiles and nucleophiles identified. Information entropy calculations show that the compound is inherently stable. Docking with COVID-19 proteins show docking score of - 9.42, - 8.93, - 8.45 and - 8.32 kcal/mol respectively indicating high interaction between the drug and proteins. Hence, this is an ideal candidate to study repurposing of existing drugs to combat the pandemic.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Oxazoles
/
Protease Inhibitors
/
Pyridines
/
Quinazolines
/
Viral Nonstructural Proteins
/
Electrons
/
Betacoronavirus
/
Antineoplastic Agents
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
J Mol Model
Journal subject:
Molecular Biology
Year:
2020
Document Type:
Article
Affiliation country:
S00894-020-04603-1
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