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03103nam a22003254a 4500 |
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UP-1685675941131397403 |
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Buklod |
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20240104125535.0 |
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m o d |
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cr |nu|||uuu|a |
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231020s2023 xx r |||| u| d |
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|a PHARM
|c UPMNL
|e rda
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|a eng
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|a LG 993.5 2023 P4
|b E94
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| 100 |
1 |
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|a Ezeuba, Kenneth Chukwubuikem Chukwukasi
|e author
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|a In silico profiling of the angiotensin converting enzyme binding affinities, toxicity and pharmacokinetics of compounds from the nuts of Areca catechu linn. and its analogues
|c Kenneth Chukwubuikem Chukwukasi Ezeuba ; adviser, Joanna V. Toralba.
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|c 2023
|a Manila: Department of Pharmacy, College of Pharmacy, University of the Philippines Manila
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| 300 |
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|a xix, 383 leaves
|c 28 cm.
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|a text
|2 rdacontent
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|a unmediated
|2 rdamedia
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|a volume
|2 rdacarrier
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|a Thesis (Masters of Science in Pharmacy)--University of the Philippines Manila, May 2023.
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|a Available to the public.
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|a Hypertension is a worldwide epidemic that has been recognized as the most leading global risks for mortality, with prevalence associated with an increase in systolic blood pressure. high frequency and concomitant risks of cardiovascular and kidney diseases, and major commonality in individuals advanced in age. It is associated with symptoms that include headache, dizziness. shortness of breath, nose bleeds, chest pain. and heart palpitations. Studies on Areca catechu (4. catechu) dwelled heavily on its fruits and was shown to possess angiotensin-converting enzyme (ACE) inhibitory activity. To investigate potential ACE-binding activity in the leaves of A. catechu, in silico molecular docking and toxicity and pharmacokinetic profiling were performed on the compounds found in A. catechu nuts. Streamlined entries from literature search on A. catechu generated I05 compounds, which were subjected to initial toxicity and pharmacokinetic profiling. Following grid optimization of the three C-domain and three N-domain ACE receptor models. molecular docking was performed on the 105 compounds. The top ten A. catechu compounds with comparable ACE binding energies to lisinopril across all six receptor models were subjected to bioisosteric replacement. Only 376 out of 14916 generated analogues met the inclusion criteria for toxicity and pharmacokinetic properties. The 376 analogues were then subjected to molecular docking. and 32 of these analogues possessed ACE binding energies comparable to those of their respective A. catechu compound and standards - benazepril and sampatrilat. The toxicity and pharmacokinetic properties of the top 32 analogues were evaluated. and five analogues - Leuco-DM02-39, Leuco-DM02-66, Leuco-DM05-60/07-09, Querc-DM09 63 and Querc-DMI4-3| were deemed the best.
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|a Angiotensin converting enzyme
|x Pharmacokinetics.
|v Areca cathecu.
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|a Toralba, Joanna V.
|e adviser.
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|a FI
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| 905 |
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|a UP
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| 852 |
1 |
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|a UPMNL
|b PHARM
|h LG 993.5 2023 P4
|i E94
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| 942 |
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|a Thesis
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