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Structure-based identification of potential antifungal agents against Aspergillus fumigatus through multiscale computational approaches.

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Title: Structure-based identification of potential antifungal agents against Aspergillus fumigatus through multiscale computational approaches.
Authors: Aljarba TM; Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia., Bakht MA; Department of Chemistry, College Science and Humanities, Prince Sattam Bin Abdulaziz University, P.O. Box- 83, Al-Kharj 11942, Saudi Arabia., Aldawsari MF; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia., Anwer MK; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia., Alam P; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 2457, Saudi Arabia., Rahmani M; Department of Biotechnology, College of Commerce, Arts & Science, Patliputra University, KankarBagh, Patna, Bihar 800020, India., Kamal MA; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia. Electronic address: ma.kamal@psau.edu.sa.
Source: Computational biology and chemistry [Comput Biol Chem] 2026 Jun 17; Vol. 124 (Pt 2), pp. 109195. Date of Electronic Publication: 2026 Jun 17.
Publication Type: Journal Article
Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Aljarba+TM%22">Aljarba TM</searchLink>; Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Bakht+MA%22">Bakht MA</searchLink>; Department of Chemistry, College Science and Humanities, Prince Sattam Bin Abdulaziz University, P.O. Box- 83, Al-Kharj 11942, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Aldawsari+MF%22">Aldawsari MF</searchLink>; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Anwer+MK%22">Anwer MK</searchLink>; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Alam+P%22">Alam P</searchLink>; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 2457, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Rahmani+M%22">Rahmani M</searchLink>; Department of Biotechnology, College of Commerce, Arts & Science, Patliputra University, KankarBagh, Patna, Bihar 800020, India.<br /><searchLink fieldCode="AU" term="%22Kamal+MA%22">Kamal MA</searchLink>; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia. Electronic address: ma.kamal@psau.edu.sa.
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  Data: <searchLink fieldCode="JN" term="%22101157394%22">Computational biology and chemistry</searchLink> [Comput Biol Chem] 2026 Jun 17; Vol. 124 (Pt 2), pp. 109195. <i>Date of Electronic Publication: </i>2026 Jun 17.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier%22">Elsevier </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>101157394 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1476-928X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2214769271%22">14769271 </searchLink><i>NLM ISO Abbreviation: </i>Comput Biol Chem <i>Subsets: </i>MEDLINE
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              Text: 2026 Jun 17
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