{ 'indexed': { 'date-parts': [[2024, 11, 30]],
'date-time': '2024-11-30T05:12:24Z',
'timestamp': 1732943544444,
'version': '3.30.0'},
'reference-count': 0,
'publisher': 'Bentham Science Publishers Ltd.',
'content-domain': {'domain': [], 'crossmark-restriction': False},
'published-print': {'date-parts': [[2024, 11, 28]]},
'abstract': '<jats:sec>\n'
'<jats:title/>\n'
'<jats:p>Introduction: In this research aiming at combating COVID-19, we employed advanced\n'
'computer-based methods to identify potential inhibitors of SARS-CoV-2 helicase from a pool '
'of\n'
'3009 clinical and FDA-approved drugs. Method: To narrow down the candidates, we focused on\n'
'VXG, the helicase’s co-crystallized ligand, and sought compounds with chemical structures '
'akin to\n'
'VXG within the examined drugs. The initial phase of our study involved molecular '
'fingerprinting\n'
'in addition to structure similarity studies. Results: Once the compounds most closely '
'resembling\n'
'VXG (29 compounds) were identified, we conducted various studies to investigate and validate '
'the\n'
'binding potential of these selected compounds to the protein’s active site. The subsequent '
'phase\n'
'included molecular docking, molecular dynamic (MD) simulations, and MM-PBSA studies against\n'
'the SARS-CoV-2 helicase (PDB ID: 5RMM). Conclusion: Based on our analyses, we identified\n'
'nine compounds with promising potential as SARS-CoV-2 helicase inhibitors, namely '
'aniracetam,\n'
'aspirin, chromocarb, cinnamic acid, lawsone, loxoprofen, phenylglyoxylic acid, and '
'antineoplaston\n'
'A10. The findings of this research help the scientific community to further investigate these '
'compounds,\n'
'both in vitro and in vivo.</jats:p>\n'
'</jats:sec>',
'DOI': '10.2174/0115734064318640241112071225',
'type': 'journal-article',
'created': { 'date-parts': [[2024, 11, 29]],
'date-time': '2024-11-29T06:17:58Z',
'timestamp': 1732861078000},
'source': 'Crossref',
'is-referenced-by-count': 0,
'title': 'Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a Multistep '
'In Silico Approach: A Promising Prospect for COVID-19 Treatment',
'prefix': '10.2174',
'volume': '21',
'author': [ { 'given': 'Ibrahim H.',
'family': 'Eissa',
'sequence': 'first',
'affiliation': [ { 'name': 'Pharmaceutical Medicinal Chemistry & Drug Design Department, '
'Faculty of Pharmacy (Boys), Al-Azhar University,\n'
'Cairo11884, Egypt'}]},
{ 'given': 'Eslam B.',
'family': 'Elkaeed',
'sequence': 'additional',
'affiliation': [ { 'name': 'Department of Pharmaceutical Sciences, College of Pharmacy, '
'AlMaarefa University, Riyadh\n'
'13713, Saudi Arabia'}]},
{ 'given': 'Alaa',
'family': 'Elwan',
'sequence': 'additional',
'affiliation': [ { 'name': 'Pharmaceutical Medicinal Chemistry & Drug Design Department, '
'Faculty of Pharmacy (Boys), Al-Azhar University,\n'
'Cairo11884, Egypt'}]},
{ 'given': 'Aisha A.',
'family': 'Alsfouk',
'sequence': 'additional',
'affiliation': [ { 'name': 'Department of Pharmaceutical Sciences, College of Pharmacy, '
'Princess Nourah bint Abdulrahman\n'
'University, P.O. Box 84428, Riyadh 11671, Saudi Arabia'}]},
{ 'given': 'Ahmed M.',
'family': 'Metwaly',
'sequence': 'additional',
'affiliation': [ { 'name': 'Pharmacognosy and Medicinal Plants Department,\n'
'Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, '
'Egypt'}]}],
'member': '965',
'container-title': 'Medicinal Chemistry',
'original-title': [],
'language': 'en',
'deposited': { 'date-parts': [[2024, 11, 29]],
'date-time': '2024-11-29T06:18:01Z',
'timestamp': 1732861081000},
'score': 1,
'resource': {'primary': {'URL': 'https://www.eurekaselect.com/236625/article'}},
'subtitle': [],
'short-title': [],
'issued': {'date-parts': [[2024, 11, 28]]},
'references-count': 0,
'alternative-id': ['LiveAll1'],
'URL': 'http://dx.doi.org/10.2174/0115734064318640241112071225',
'relation': {},
'ISSN': ['1573-4064'],
'subject': [],
'container-title-short': 'MC',
'published': {'date-parts': [[2024, 11, 28]]}}
