Chapter 5 | Lagundi (Vitex negundo) and Psoriasis: Network Visualization Study on Phytochemical-Protein Interaction Networks

CHAPTER 5

Conclusions & Recommendations

This chapter includes the conclusion of the data collected from molecular docking. This also contains the recommendations of the researchers for those who will benefit from this study as well as for future researchers who will conduct a similar study.

Conclusions

Conducting the steps of the novel workflow of Briones et al. (2021) in finding the phytochemical-protein interaction and network visualization of Vitex negundo on psoriasis generated the following results and were processed.

There are approximately 2011 phytochemical-protein interactions, 89 entities within the TNF pathway, 27 protein-protein interactions, and 71 drug-proteins interactions. This list was further narrowed down to 22 non-ubiquitous phytochemicals.

The phytochemicals of Vitex negundo that appear to be having an interaction with the proteins within the TNF disease pathway of psoriasis are the following: alpha-Terpinyl acetate, Artemisin, Betulinic acid, Cinnamaldehyde, Corymbosin, Demethylnobiletin, Eupatorin, Flavanone, Gardenin A, Gardenin B, Geranyl acetate, 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone, 5,6,7,8,3',4',5'-Heptamethoxyflavone, Luteolin, 4,4'-Dimethoxystilbene, and Ursolic acid with Eupatorin.

When further research is done on the disease pathway of psoriasis, as KEGG has none, the screened proteins are in the TNF pathways, which were identified as the major pathway for psoriasis by the researchers since TNF has been demonstrated to be the focal cytokine in the development of various autoimmune diseases (Baliwag et al., 2015) which listed 14 proteins. With more review of related studies, we inferred and narrowed down the drugs with the generated 71 drug-protein interactions to 14.

The proteins that are psoriasis and TNF pathway-specific that also target the aforementioned phytochemicals are the following: ICAM1, MAPK3, MAPK8, MAPK9, MAPK10, MAPK14, MMP3, MMP9, NOD2, PIK3CA, PIK3CB, PIK3CD, PIK3R1, PTGS2, and RRELA, with the COX-2 inhibitor PTGS2 or Prostaglandin-2 accounting for the majority of interactions. with the mentioned phytochemicals.

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The drugs identified as having an inhibitory effect on the disease proteins and were used as a point of reference for comparison are Acetylsalicylic acid, Alpelisib, Asiatic acid, Batimastat, Bortezomib, Capivasertib, Celecoxib, GSK690693, Ibuprofen, IC-87114, and Idelalisib