A comprehensive virtual drug screening and molecular docking approach to target VEGFR/c-Met receptors in cancer.

Masters Thesis

Saleem, B. (2023). A comprehensive virtual drug screening and molecular docking approach to target VEGFR/c-Met receptors in cancer. Masters Thesis London South Bank University School of Applied Sciences https://doi.org/10.18744/lsbu.942w8
AuthorsSaleem, B.
TypeMasters Thesis

Cancer remains a major health concern worldwide despite the continuous efforts by the scientific community to eradicate the disease. Several strategies have been devised to treat
various cancers via different targeted therapies however, there are some limitations to these treatments. One of the drawbacks observed in the already existing treatments of cancer is that at times either it is not fully cure and can reoccur in patients. Most cancer therapies to date are solely dependent on single targeted inhibitors which are profound of
increasing drug resistance among cancer patients. The aim of this study is to find a novel dual inhibitor out of the FDA approved drugs that would be used to target the receptors; VEGFR-2 and c-Met and aid in treating cancer. The two tyrosine kinase receptors VEGFR-2 and c-Met play vital roles in the progression of cancer, the group of deadly diseases. The two receptors are efficiently able to conduct the processes such as cell proliferation, cell migration, metastasis, and progression in cancer. The Two computational analysis techniques: molecular docking and virtual screening approach were used to find a novel dual inhibitor for the two tyrosine kinase receptors. Among 2016 FDA approved drugs, 11
were selected for their inhibition and drug ability properties. Computational and biophysical approaches were utilized, thus screening for 3 approved drugs with the highest binding affinities and close interaction distance (Two single inhibitors and one dual). For cMet one FDA approved drug that proved to be a single inhibitor was Entacapone. Another FDA approved drug that was a single inhibitor, for VEGFR-2 receptor was Telmisartan. Out of
11 shortlisted FDA approved drugs only one drug Triamterene was a novel inhibitor for both c-Met and VEGFR-2.
Observed findings in this study will complement on existing strategies in cancer therapies and thus this approach can be used in the identification and validation (in vitro) of novel
dual inhibitors and drug targets to annihilate multidrug resistance in cancer treatment.

PublisherLondon South Bank University
Digital Object Identifier (DOI)https://doi.org/10.18744/lsbu.942w8
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Publication dates
Print07 Jun 2023
Publication process dates
Deposited13 Jun 2023
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