n Silico evaluation of bioactive compounds from Guava (Psidium guajava) leaves as coagulation factor IXa and Xa enzyme inhibitor/ (Record no. 29089)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02947nam a22002537a 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20241120142320.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 241120b |||||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | TUPM |
| Language of cataloging | English |
| Transcribing agency | TUPM |
| Modifying agency | TUPM |
| Description conventions | rda |
| 050 ## - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | BTH RB 37 |
| Item number | D45 2024 |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Personal name | De Luna, Joseph G. |
| 245 ## - TITLE STATEMENT | |
| Title | n Silico evaluation of bioactive compounds from Guava (Psidium guajava) leaves as coagulation factor IXa and Xa enzyme inhibitor/ |
| Statement of responsibility, etc. | Joseph G. De Luna, Shanahi Chelledie B. Gonzales, and Jimuel Jan M. Nuqui .-- |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 192pages: |
| Dimensions | 29cm. |
| Accompanying material | +1 CD-ROM (4 3/4in.) |
| 336 ## - CONTENT TYPE | |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Source | rdacarrier |
| 500 ## - GENERAL NOTE | |
| General note | Thesis (undergraduate) |
| 502 ## - DISSERTATION NOTE | |
| Dissertation note | College of Science .-- |
| Degree type | Bachelor of Applied Science in Laboratory Technology: |
| Name of granting institution | Technological University of the Philippines, |
| Year degree granted | 2024. |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE | |
| Bibliography, etc. note | Includes bibliography: |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | Thrombotic disorders pose a global health threat, emphasizing the urgent need for<br/>effective management strategies. This study explores the potential of bioactive<br/>compounds from guava leaves in inhibiting coagulation pathways using in-silico<br/>methods.Bioactive compounds were identified using GC-MS. Pharmacokinetic properties<br/>were elucidated using SwissADME. Molecular docking with AutoDock Vina and MDS<br/>with GROMACS investigated interactions with CFIXa and CFXa. Coagulation factors<br/>were modeled with pysimm/LAMMPS and analyzed with CastP for active site<br/>identification. Binding free-energy calculations and decomposition analysis with<br/>MM-GB/PBSA unraveled molecular mechanisms underlying their potential as<br/>coagulation pathway inhibitors.The setup with higher solvent concentration and lower<br/>surface area, yielded the highest percent yield (39.27%). Among 28 identified<br/>predominantly terpenoid bioactive compounds, only seven exhibited suitable<br/>pharmacokinetic properties for oral ingestion and drug development. Docking analysis<br/>revealed favorable binding of these compounds to CFIXa (-7.6 : -5.3) and CFXa (-8.6 :<br/>-5.6). The top three compounds, selected based on the highest docking scores, exhibited<br/>promising potential. Specifically, 4-Androstene-3.α.,17.β.-diol (CID:15) displayed<br/>specificity towards CFIXa (ΔG = -19.98) at S4 pocket, Methenolone acetate (CID:16)<br/>towards CFXa (ΔG = -26.24) at disulfide pocket adjacent to S1 pocket, while<br/>Amitriptyline-M -(CH3)2NOH AC (CID:24) showed good binding to both S4 pocket of<br/>coagulation factors (ΔGCFIXa = -26.92 : ΔGCFXa = -18.17).This study has shown inhibition<br/>of coagulation factors, bridges the ambiguity surrounding the effect of guava leaves in<br/>hemostasis. These findings also reveal that guava leaf extract harbors bioactive<br/>compounds with potential as coagulation pathway inhibitors, promising novel avenues<br/>for thrombotic disorder management. |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Gonzales, Shanahi Chelledie B. |
| Relator term | author |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Nuqui, Jimuel Jan M. |
| Relator term | author |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Library of Congress Classification |
| Koha item type | Bachelor's Thesis COS |
| Suppress in OPAC | No |
| Withdrawn status | Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Home library | Current library | Shelving location | Date acquired | Inventory number | Total checkouts | Full call number | Barcode | Date last seen | Copy number | Price effective from | Koha item type | Public note |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Library of Congress Classification | TUP Manila Library | TUP Manila Library | Thesis Section-2nd floor | 11/20/2024 | BTH-5001 | BTH RB 37 D45 2024 | BTH0005001 | 11/20/2024 | c.1. | 11/20/2024 | Bachelor's Thesis COS | For library use only |