MARC details
| 000 -LEADER |
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| fixed length control field |
02687nam a2200301Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20250625162453.0 |
| 040 ## - CATALOGING SOURCE |
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| Transcribing agency |
CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
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| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
B-20650 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT |
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| Title |
13C NMR-based dereplication using MixONat software to decipher potent anti-cholinesterase compounds in Mesua lepidota bark |
| 490 0# - SERIES STATEMENT |
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| Volume/sequential designation |
Bioorganic Chemistry, 141, p.106859, 2023 |
| 520 3# - SUMMARY, ETC. |
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| Summary, etc. |
A bio-assay guided fractionation strategy based on cholinesterase assay combined with 13C NMR-based dereplication was used to identify active metabolites from the bark of Mesua lepidota. Eight compounds were identified with the aid of the 13C NMR-based dereplication software, MixONat, i.e., sitosterol (1), stigmasterol (2), ?-amyrin (3), friedelin (6), 3?-friedelinol (7), betulinic acid (9), lepidotol A (10)and lepidotol B (11). Further bio-assay guided isolation of active compounds afforded one xanthone, pyranojacareubin (12)and six coumarins; lepidotol A (10), lepidotol B (11), lepidotol E (13), lepidotin A (14), and lepidotin B (15), including a new Mammea coumarin, lepidotin C (16). All the metabolites showed strong to moderate butyrylcholinesterase (BChE)inhibition. Lepidotin B (15)exhibited the most potent inhibition towards BChE with a mix-mode inhibition profile and a Ki value of 1.03 µM. Molecular docking and molecular dynamics simulations have revealed that lepidotin B (15)forms stable interactions with key residues within five critical regions of BChE. These regions encompass residues Asp70 and Tyr332, the acyl hydrophobic pocket marked by Leu286, the catalytic triad represented by Ser198 and His438, the oxyanion hole (OH)constituted by Gly116 and Gly117, and the choline binding site featuring Trp82. To gauge the binding strength of lepidotin B (15)and to pinpoint pivotal residues at the binding interface, free energy calculations were conducted using the Molecular Mechanics Generalized Born Surface Area (MM-GBSA)approach. This analysis not only predicted a favourable binding affinity for lepidotin B (15)but also facilitated the identification of significant residues crucial for the binding interaction. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
DEREPLICATION |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MESUA |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MIXONAT |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
COUMARIN |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
CHOLINESTERASE |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Leong, S. T. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Liew, S. Y. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Khaw, K. Y. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Hassali, H. A. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Richomme, P. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Derbré, S. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Awang, K. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="https://drive.google.com/file/d/1cmdMNzZW95qGTvkw6Nm0oK-5uPtdydFM/view?usp=drivesdk">https://drive.google.com/file/d/1cmdMNzZW95qGTvkw6Nm0oK-5uPtdydFM/view?usp=drivesdk</a> |
| Public note |
Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Clasificación local |
| Koha item type |
Documentos solicitados |
