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<PublisherName>isfcppharmaspire</PublisherName>
<JournalTitle>Pharmaspire</JournalTitle>
<PISSN>C</PISSN>
<EISSN>o</EISSN>
<Volume-Issue>Volume 16, Issue 01,2024</Volume-Issue>
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<IssueTopic>Multidisciplinary</IssueTopic>
<IssueLanguage>English</IssueLanguage>
<Season>Jan-March</Season>
<SpecialIssue>N</SpecialIssue>
<SupplementaryIssue>N</SupplementaryIssue>
<IssueOA>Y</IssueOA>
<PubDate>
<Year>2024</Year>
<Month>03</Month>
<Day>7</Day>
</PubDate>
<ArticleType>Pharmacognosy</ArticleType>
<ArticleTitle>Virtual screening of compounds presents in Azadirachta indica (Neem) seed that can interfere with the targets of SARS-CoV-II viral entry, viral RNA replication, and post-translational modification of viral proteins</ArticleTitle>
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<ArticleLanguage>English</ArticleLanguage>
<ArticleOA>Y</ArticleOA>
<FirstPage>13</FirstPage>
<LastPage>28</LastPage>
<AuthorList>
<Author>
<FirstName>Kamalpreet</FirstName>
<LastName>Singh</LastName>
<AuthorLanguage>English</AuthorLanguage>
<Affiliation/>
<CorrespondingAuthor>N</CorrespondingAuthor>
<ORCID/>
<FirstName>Thakur Prava</FirstName>
<LastName>Jyoti</LastName>
<AuthorLanguage>English</AuthorLanguage>
<Affiliation/>
<CorrespondingAuthor>Y</CorrespondingAuthor>
<ORCID/>
<FirstName>Shivani</FirstName>
<LastName>Chandel</LastName>
<AuthorLanguage>English</AuthorLanguage>
<Affiliation/>
<CorrespondingAuthor>Y</CorrespondingAuthor>
<ORCID/>
<FirstName>Rajveer</FirstName>
<LastName>Singh</LastName>
<AuthorLanguage>English</AuthorLanguage>
<Affiliation/>
<CorrespondingAuthor>Y</CorrespondingAuthor>
<ORCID/>
</Author>
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<DOI>10.56933/Pharmaspire.2024.16102</DOI>
<Abstract>The novel coronavirus disease “COVID-19” has affected almost 5.2 million people and approximately 337,000 peoples have deceased because of the pandemic. There is necessity for the discovery of different drug or vaccines for the management of this virus. We have selected 20 compounds that are present in neem seed, majority of which are limonoids. Limonoids are highly oxygenated modified triterpenes that are well known for their antiviral (HIV), antibacterial, anticancer, antimalarial, antifungal, and pesticidal activity. The objective of this study is to evaluate the natural compounds present in neem seeds as promising inhibitors of severe acute respiratory syndrome coronavirus II (SARS-CoV-II). The study has been done by molecular docking using Autodock Vina software and the targets that are chosen for the study are main protease of SARS CoV-II main protease, RNA dependent RNA polymerase, spike protein, and human angiotensinconverting enzyme II. The binding energies of these natural compounds have been calculated in comparison with traditional drugs such as lopinavir, remdesivir, and the most debated one, that is, hydroxychloroquine. The compounds azadirachtin D and azadirachtin H, azadiradione, epoxyazadiradione, gedunin, nimbidiol, salannin, salannol, desacetylgedunin, and azadirone showed good binding energies. Absorption, distribution, metabolism, and excretion analysis of these compounds showed that the compounds also possess good solubility, absorption property as well as no toxicity. The best candidate molecule for each target has been undergone for molecular dynamics (MD) simulation study and MM-PBSA study for free energy calculation. MD simulation study showed that the drugs have huge impact on the corresponding protein structures. In MM-PBSA study, it has been found that all the compounds possess good binding energy toward their corresponding targets. Our study concluded that these natural compounds may be used for treatment of coronavirus disease 2019 and also to prevent the entry of SARS-CoV-II into host cell. Further experimental study is required for the confirmation of inhibition activity of these potential candidates against the virus.</Abstract>
<AbstractLanguage>English</AbstractLanguage>
<Keywords>Azadirachta indica, Molecular Docking, SARS-CoV-2, and Molecular Dynamics</Keywords>
<URLs>
<Abstract>https://isfcppharmaspire.com/ubijournal-v1copy/journals/abstract.php?article_id=15626&title=Virtual screening of compounds presents in Azadirachta indica (Neem) seed that can interfere with the targets of SARS-CoV-II viral entry, viral RNA replication, and post-translational modification of viral proteins</Abstract>
</URLs>
<References>
<ReferencesarticleTitle>References</ReferencesarticleTitle>
<ReferencesfirstPage>16</ReferencesfirstPage>
<ReferenceslastPage>19</ReferenceslastPage>
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</References>
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