DOI record:
{
"DOI": "10.2174/0115734064318640241112071225",
"ISSN": [
"1573-4064"
],
"URL": "http://dx.doi.org/10.2174/0115734064318640241112071225",
"abstract": "<jats:sec>\n<jats:title/>\n<jats:p>Introduction: In this research aiming at combating COVID-19, we employed advanced\ncomputer-based methods to identify potential inhibitors of SARS-CoV-2 helicase from a pool of\n3009 clinical and FDA-approved drugs. Method: To narrow down the candidates, we focused on\nVXG, the helicase’s co-crystallized ligand, and sought compounds with chemical structures akin to\nVXG within the examined drugs. The initial phase of our study involved molecular fingerprinting\nin addition to structure similarity studies. Results: Once the compounds most closely resembling\nVXG (29 compounds) were identified, we conducted various studies to investigate and validate the\nbinding potential of these selected compounds to the protein’s active site. The subsequent phase\nincluded molecular docking, molecular dynamic (MD) simulations, and MM-PBSA studies against\nthe SARS-CoV-2 helicase (PDB ID: 5RMM). Conclusion: Based on our analyses, we identified\nnine compounds with promising potential as SARS-CoV-2 helicase inhibitors, namely aniracetam,\naspirin, chromocarb, cinnamic acid, lawsone, loxoprofen, phenylglyoxylic acid, and antineoplaston\nA10. The findings of this research help the scientific community to further investigate these compounds,\nboth in vitro and in vivo.</jats:p>\n</jats:sec>",
"alternative-id": [
"LiveAll1"
],
"author": [
{
"affiliation": [
{
"name": "Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University,\nCairo11884, Egypt"
}
],
"family": "Eissa",
"given": "Ibrahim H.",
"sequence": "first"
},
{
"affiliation": [
{
"name": "Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh\n13713, Saudi Arabia"
}
],
"family": "Elkaeed",
"given": "Eslam B.",
"sequence": "additional"
},
{
"affiliation": [
{
"name": "Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University,\nCairo11884, Egypt"
}
],
"family": "Elwan",
"given": "Alaa",
"sequence": "additional"
},
{
"affiliation": [
{
"name": "Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman\nUniversity, P.O. Box 84428, Riyadh 11671, Saudi Arabia"
}
],
"family": "Alsfouk",
"given": "Aisha A.",
"sequence": "additional"
},
{
"affiliation": [
{
"name": "Pharmacognosy and Medicinal Plants Department,\nFaculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt"
}
],
"family": "Metwaly",
"given": "Ahmed M.",
"sequence": "additional"
}
],
"container-title": "Medicinal Chemistry",
"container-title-short": "MC",
"content-domain": {
"crossmark-restriction": false,
"domain": []
},
"created": {
"date-parts": [
[
2024,
11,
29
]
],
"date-time": "2024-11-29T06:17:58Z",
"timestamp": 1732861078000
},
"deposited": {
"date-parts": [
[
2024,
11,
29
]
],
"date-time": "2024-11-29T06:18:01Z",
"timestamp": 1732861081000
},
"indexed": {
"date-parts": [
[
2024,
11,
30
]
],
"date-time": "2024-11-30T05:12:24Z",
"timestamp": 1732943544444,
"version": "3.30.0"
},
"is-referenced-by-count": 0,
"issued": {
"date-parts": [
[
2024,
11,
28
]
]
},
"language": "en",
"member": "965",
"original-title": [],
"prefix": "10.2174",
"published": {
"date-parts": [
[
2024,
11,
28
]
]
},
"published-print": {
"date-parts": [
[
2024,
11,
28
]
]
},
"publisher": "Bentham Science Publishers Ltd.",
"reference-count": 0,
"references-count": 0,
"relation": {},
"resource": {
"primary": {
"URL": "https://www.eurekaselect.com/236625/article"
}
},
"score": 1,
"short-title": [],
"source": "Crossref",
"subject": [],
"subtitle": [],
"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",
"type": "journal-article",
"volume": "21"
}
