A comprehensive In silico analysis of neopetroside A as a therapeutic agent targeting insulin- and adiponectin-centered pathway modulation in type 2 diabetes mellitus

Date of Publication

11-28-2025

Document Type

Bachelor's Thesis

Degree Name

Bachelor of Science in Biology major in Medical Biology

Subject Categories

Biology

College

College of Science

Department/Unit

Biology

Thesis Advisor

Jubert C. Marquez

Defense Panel Chair

Florabelle D. Querubin

Defense Panel Member

Mariquit M. De Los Reyes
Bernadette B. Bagon

Abstract (English)

Type 2 Diabetes Mellitus (T2DM) is a major health concern and is known as the fifth leading cause of death worldwide, urging the need for safer and effective therapeutic strategies. Natural bioactive compounds have gained significant attention as potential treatments for metabolic disorders. This study investigates the potential therapeutic role of Neopetroside A (NPS A), a novel marine-derived compound, through a comprehensive in silico approach. Notably, it has only been discovered to have protective effects against myocardial ischemia/reperfusion injury, highlighting its unexplored and promising potential in therapeutic applications. ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity), SwissTargetPrediction, Molecular docking, Protein-Protein Interaction (PPI) analysis, Disease-gene (DISEASE), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genome (KEGG) pathway enrichment analysis were conducted to identify the biological pathways and molecular targets involved. Pharmacokinetic evaluation via ADMET revealed that NPS A possesses favorable pharmacokinetic characteristics, suggesting its potential as a viable lead compound for T2DM treatment. SwissTargetPrediction, with supporting literature, identified molecular targets relevant to T2DM-related pathways. Molecular docking revealed strong binding affinities between NPS A and these target proteins, indicating possible biological activity. PPI network analysis showed a highly interconnected cluster of proteins, highlighting the complex biological mechanisms implicated in T2DM. The functional enrichment showed key involvement of proteins, such as adiponectin and insulin. Disease-gene association analysis confirmed that these targets are linked to metabolic and cardiovascular diseases linked to obesity, insulin resistance, glucose intolerance, lipid dysregulation, and vascular complications. On the other hand, GO enrichment analysis indicated their roles in biological processes related to metabolic regulation, immune response, and cellular differentiation, while KEGG pathway enrichment further proved their involvement in the T2DM signaling pathway. These findings suggest that NPS A has the potential to exhibit multitarget activity against proteins and pathways related to T2DM. The integration of these in silico analyses supports the potential of this novel marine-derived compound in T2DM treatment, establishing a foundational knowledge on NPS A as a promising multitarget compound that could offer potential therapeutic benefits and a potential drug candidate for managing T2DM, highlighting further experimental validation.

Abstract Format

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Abstract (Filipino)

Ang Type 2 Diabetes Mellitus (T2DM) ay isang malaking suliraning pangkalusugan at itinuturing ikalimang pangunahing sanhi ng pagkamatay sa mundo. Dahil dito, mahalaga ang paghanap ng mas ligtas at epektibong paggamot. Isa sa mga pinag-aaralang opsyon ay ang natural bioactive compound, gaya ng Neopetroside A (NPS A), isang bagong compound mula sa yamang-dagat. Bagama’t ang tanging naiuulat pa lamang nitong epekto ay ang proteksiyon laban sa myocardial ischemia/reperfusion injury, sinusuri ngayon ang mas malawak nitong potensyal sa medisina. Gamit ang in silico na pamamaraan, isinagawa ang ADMET (Absorption, Distribution, Metabolism, Excretion, at Toxicity), SwissTargetPrediction, Molecular docking, Protein-Protein Interaction (PPI) analysis, Disease-gene (DISEASE), Gene Ontology (GO), at Kyoto Encyclopedia of Genes and Genome (KEGG) pathway enrichment analysis upang matukoy ang mga posibleng molecular target at mekanismo ng NPS A laban sa T2DM. Ipinakita ng ADMET evaluation na may kanais-nais na pharmacokinetic properties ang NPS A, na nagpapahiwatig ng potensyal nito bilang lead compound. Sa pamamagitan ng SwissTargetPrediction at suportadong literatura, natukoy ang ilang target proteins na may kaugnayan sa mga pathway na mahalaga sa T2DM. Lumabas sa molecular docking na may maayos na binding affinity ang NPS A sa mga target proteins, na maaaring magpahiwatig ng posibleng biological activity. Ang PPI network analysis ay nagpakita ng mataas na ugnayan ng mga protina, na nagbibigay-linaw sa mga mekasnismong may kinalaman sa T2DM. Sa functional enrichment, lumitaw ang kahalagahan ng mga protina tulad ng adiponectin at insulin sa metabolic regulation. Pinatibay ito ng disease-gene association analysis, nagpakita na ang mga protein targets ay konektado sa metabolic at cardiovascular conditions gaya ng obesity, insulin resistance, glucose intolerance, lipid dysregulation, at vascular complications. Dagdag pa rito, ipinahihiwatig ng GO enrichment analysis na ang mga target ay may papel sa metabolic regulation, immune response, at cellular differentiation, habang ang KEGG pathway enrichment ay nagpatunay ng partisipasyon nila sa T2DM-related signaling pathways. Ipinakikita ng mga pagsusuri na ang NPS A ay may potensyal na magpakita ng multitarget activity sa mga protina at pathway na may kaugnayan sa T2DM. Ang kabuuang in silico analyses na ito ay sumusuporta sa potensyal ng bagong marine-derived compound bilang panggamot sa T2DM, na nagbibigay ng pundasyong kaalaman sa NPS A bilang isang inaasahang multitarget compound na maaaring mag-alok ng benepisyong panterapeutika at maging isang potensyal na drug candidate para sa pamamahala ng T2DM, at binibigyang-diin ang pangangailangan para sa karagdagang eksperimento upang masuri pa ito lalo.

Abstract Format

html

Language

English

Format

Electronic

Keywords

Type 2 diabetes; Insulin resistance

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Embargo Period

12-9-2025

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