n Silico evaluation of bioactive compounds from Guava (Psidium guajava) leaves as coagulation factor IXa and Xa enzyme inhibitor/ Joseph G. De Luna, Shanahi Chelledie B. Gonzales, and Jimuel Jan M. Nuqui .--

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De Luna, Joseph G

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BTH RB 37 D45 2024

Dissertation note: College of Science .-- Bachelor of Applied Science in Laboratory Technology: Technological University of the Philippines, 2024. Summary: Thrombotic disorders pose a global health threat, emphasizing the urgent need for effective management strategies. This study explores the potential of bioactive compounds from guava leaves in inhibiting coagulation pathways using in-silico methods.Bioactive compounds were identified using GC-MS. Pharmacokinetic properties were elucidated using SwissADME. Molecular docking with AutoDock Vina and MDS with GROMACS investigated interactions with CFIXa and CFXa. Coagulation factors were modeled with pysimm/LAMMPS and analyzed with CastP for active site identification. Binding free-energy calculations and decomposition analysis with MM-GB/PBSA unraveled molecular mechanisms underlying their potential as coagulation pathway inhibitors.The setup with higher solvent concentration and lower surface area, yielded the highest percent yield (39.27%). Among 28 identified predominantly terpenoid bioactive compounds, only seven exhibited suitable pharmacokinetic properties for oral ingestion and drug development. Docking analysis revealed favorable binding of these compounds to CFIXa (-7.6 : -5.3) and CFXa (-8.6 : -5.6). The top three compounds, selected based on the highest docking scores, exhibited promising potential. Specifically, 4-Androstene-3.α.,17.β.-diol (CID:15) displayed specificity towards CFIXa (ΔG = -19.98) at S4 pocket, Methenolone acetate (CID:16) towards CFXa (ΔG = -26.24) at disulfide pocket adjacent to S1 pocket, while Amitriptyline-M -(CH3)2NOH AC (CID:24) showed good binding to both S4 pocket of coagulation factors (ΔGCFIXa = -26.92 : ΔGCFXa = -18.17).This study has shown inhibition of coagulation factors, bridges the ambiguity surrounding the effect of guava leaves in hemostasis. These findings also reveal that guava leaf extract harbors bioactive compounds with potential as coagulation pathway inhibitors, promising novel avenues for thrombotic disorder management.

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Thesis (undergraduate)

College of Science .-- Bachelor of Applied Science in Laboratory Technology: Technological University of the Philippines, 2024.

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Thrombotic disorders pose a global health threat, emphasizing the urgent need for
effective management strategies. This study explores the potential of bioactive
compounds from guava leaves in inhibiting coagulation pathways using in-silico
methods.Bioactive compounds were identified using GC-MS. Pharmacokinetic properties
were elucidated using SwissADME. Molecular docking with AutoDock Vina and MDS
with GROMACS investigated interactions with CFIXa and CFXa. Coagulation factors
were modeled with pysimm/LAMMPS and analyzed with CastP for active site
identification. Binding free-energy calculations and decomposition analysis with
MM-GB/PBSA unraveled molecular mechanisms underlying their potential as
coagulation pathway inhibitors.The setup with higher solvent concentration and lower
surface area, yielded the highest percent yield (39.27%). Among 28 identified
predominantly terpenoid bioactive compounds, only seven exhibited suitable
pharmacokinetic properties for oral ingestion and drug development. Docking analysis
revealed favorable binding of these compounds to CFIXa (-7.6 : -5.3) and CFXa (-8.6 :
-5.6). The top three compounds, selected based on the highest docking scores, exhibited
promising potential. Specifically, 4-Androstene-3.α.,17.β.-diol (CID:15) displayed
specificity towards CFIXa (ΔG = -19.98) at S4 pocket, Methenolone acetate (CID:16)
towards CFXa (ΔG = -26.24) at disulfide pocket adjacent to S1 pocket, while
Amitriptyline-M -(CH3)2NOH AC (CID:24) showed good binding to both S4 pocket of
coagulation factors (ΔGCFIXa = -26.92 : ΔGCFXa = -18.17).This study has shown inhibition
of coagulation factors, bridges the ambiguity surrounding the effect of guava leaves in
hemostasis. These findings also reveal that guava leaf extract harbors bioactive
compounds with potential as coagulation pathway inhibitors, promising novel avenues
for thrombotic disorder management.

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