Evidence map›Paper›PMID 39439933›Full record

ArticleFrontiers in chemistry2024

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson's disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches.

Ali Irfan, Ameer Fawad Zahoor, Yassir Boulaamane, Sadia Javed, Huma Hameed, Amal Maurady, Muhammed Tilahun Muhammed, Sajjad Ahmad, Aamal A Al-Mutairi, Irum Shahzadi and 2 more

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Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

12 authors.

Ali IrfanDepartment of Chemistry, Government College University Faisalabad, Faisalabad, Pakistan.
Ameer Fawad ZahoorDepartment of Chemistry, Government College University Faisalabad, Faisalabad, Pakistan.
Yassir BoulaamaneLaboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco.
Sadia JavedDepartment of Biochemistry, Government College University Faisalabad, Faisalabad, Pakistan.
Huma HameedFaculty of Pharmaceutical Sciences, University of Central Punjab, Lahore, Pakistan.
Amal MauradyLaboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco.
Muhammed Tilahun MuhammedDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Suleyman Demirel University, Isparta, Türkiye.
Sajjad AhmadDepartment of Health and Biological Sciences, Abasyn University Peshawar, Peshawar, Pakistan.
Aamal A Al-MutairiDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
Irum ShahzadiDepartment of Chemistry, Government College University Faisalabad, Faisalabad, Pakistan.
Sami A Al-HussainDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
Magdi E A ZakiDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Monoamine oxidase B (MAO-B) plays a pivotal role in the deamination process of monoamines, encompassing crucial neurotransmitters like dopamine and norepinephrine. The heightened interest in MAO-B inhibitors emerged after the revelation that this enzyme could potentially catalyze the formation of neurotoxic compounds from endogenous and exogenous sources. Computational screening methodologies serve as valuable tools in the quest for novel inhibitors, enhancing the efficiency of this pursuit. In this study, 43 acefylline derivatives were docked against the MAO-B enzyme for their chemotherapeutic potential and binding affinities that yielded GOLD fitness scores ranging from 33.21 to 75.22. Among them, five acefylline derivatives, namely,

Indexed as

acefylline derivativesADMETcomputer-aided drug design approachdensity functional theory studiesMAO-B inhibitorsmolecular dockingmolecular dynamics simulationsParkinson’s disease

Identifiers

PMID39439933
PMCPMC11493617

What Socratic holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.