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Nafisah, Wirdatun, Gholam, Gusnia Meilin, Irsal, Riyan Alifbi Putera, Shahid, Fatima, Fallo, Erwince, Siregar, Josephine Elizabeth, Wibowo, Syahputra, Wakhid, Wakhid. (1405). In silico computational investigation of compounds from Scutellaria baicalensis as potential inhibitors of A42R, scaffold protein D13, and monkeypox virus DNA polymerase through semi-empirical QM, MEP, PCA, FEL, and RIN approaches. سامانه مدیریت نشریات علمی, (), -. doi: 10.66224/ari.2026.372946.4142
Wirdatun Nafisah; Gusnia Meilin Gholam; Riyan Alifbi Putera Irsal; Fatima Shahid; Erwince Fallo; Josephine Elizabeth Siregar; Syahputra Wibowo; Wakhid Wakhid. "In silico computational investigation of compounds from Scutellaria baicalensis as potential inhibitors of A42R, scaffold protein D13, and monkeypox virus DNA polymerase through semi-empirical QM, MEP, PCA, FEL, and RIN approaches". سامانه مدیریت نشریات علمی, , , 1405, -. doi: 10.66224/ari.2026.372946.4142
Nafisah, Wirdatun, Gholam, Gusnia Meilin, Irsal, Riyan Alifbi Putera, Shahid, Fatima, Fallo, Erwince, Siregar, Josephine Elizabeth, Wibowo, Syahputra, Wakhid, Wakhid. (1405). 'In silico computational investigation of compounds from Scutellaria baicalensis as potential inhibitors of A42R, scaffold protein D13, and monkeypox virus DNA polymerase through semi-empirical QM, MEP, PCA, FEL, and RIN approaches', سامانه مدیریت نشریات علمی, (), pp. -. doi: 10.66224/ari.2026.372946.4142
Nafisah, Wirdatun, Gholam, Gusnia Meilin, Irsal, Riyan Alifbi Putera, Shahid, Fatima, Fallo, Erwince, Siregar, Josephine Elizabeth, Wibowo, Syahputra, Wakhid, Wakhid. In silico computational investigation of compounds from Scutellaria baicalensis as potential inhibitors of A42R, scaffold protein D13, and monkeypox virus DNA polymerase through semi-empirical QM, MEP, PCA, FEL, and RIN approaches. سامانه مدیریت نشریات علمی, 1405; (): -. doi: 10.66224/ari.2026.372946.4142

In silico computational investigation of compounds from Scutellaria baicalensis as potential inhibitors of A42R, scaffold protein D13, and monkeypox virus DNA polymerase through semi-empirical QM, MEP, PCA, FEL, and RIN approaches

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مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 14 شهریور 1405    اصل مقاله (2 M)
نوع مقاله: Original Articles
شناسه دیجیتال (DOI): 10.66224/ari.2026.372946.4142
نویسندگان
Wirdatun Nafisah* 1؛ Gusnia Meilin Gholam2؛ Riyan Alifbi Putera Irsal3؛ Fatima Shahid4؛ Erwince Fallo2؛ Josephine Elizabeth Siregar5؛ Syahputra Wibowo5؛ Wakhid Wakhid6
1Biology Department, Faculty of Mathematics and Natural Science, Universitas Negeri Surabaya, Indonesia
2Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia
3Department of Applied Chemistry, Faculty of Engineering, Kyushu University, Japan
4Department of Applied Physics, Faculty of Science and Technology, FST, University Kebangsaan Malaysia (UKM), Malaysia
5Eijkman Research Center for Molecular Biology, National Research and Innovation Agency, Bogor, West Java, 16911, Indonesia
6Research Center for Applied Zoology, National Research and Innovation Agency, Bogor, West Java, 16911, Indonesia
چکیده
Introduction: Mpox remains an international public-health concern, while current antivirals are constrained by access, resistance, adverse effects, and limited clinical evidence. Natural flavonoids from Scutellaria baicalensis may provide complementary chemical scaffolds for targeting essential monkeypox virus (MPXV) proteins. To evaluate S. baicalensis constituents as inhibitors of the A42R profilin-like protein, scaffold protein D13, and MPXV DNA polymerase using an integrated structure-based computational workflow.
Material and Methods: Receptors were prepared, validated by Ramachandran analysis, and assessed with COACH-D. Nineteen semi-empirically optimized phytochemicals were screened by docking, interaction mapping, MEP analysis, and ProTox-3. Selected complexes underwent 10 ns molecular dynamics simulations followed by RMSD, PCA, DCCM, FEL, NMA, RIN, and Protein Contact Atlas analyses.
Result: All receptors had more than 90% favored residues. Scutellarein-7-O-diglucuronide showed the highest binding energies for A42R (8.265 kcal/mol) and D13 (11.416 kcal/mol); Norwogonoside and Oroxyloside led for DNA polymerase (10.022 kcal/mol). Scutellarein-7-O-diglucuronide and Norwogonoside were toxicity class 5 and inactive across the evaluated endpoints. Dynamic analyses supported stable interaction networks with target-dependent conformational adaptation.
Conclusion: Scutellarein-7-O-diglucuronide and Norwogonoside are prioritized as computationally supported, natural-product-based candidates for experimental anti-MPXV evaluation. The novelty and broader implications of this study lie in its multi-target strategy, which addresses molecular targets involved in different stages of the mpox virus life cycle. Furthermore, advanced in silico computational approaches were integrated to identify and evaluate the proposed inhibitory compounds.
کلیدواژه‌ها
Flavonoid؛ Molecular dynamics simulation؛ Mpox therapeutics؛ Structure-based drug discovery؛ Toxicity prediction
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تعداد مشاهده مقاله: 181
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