3 research outputs found
In Silico Identification of Potential Inhibitors of the SARS‑CoV‑2 Nucleocapsid Through Molecular Docking‑Based Drug Repurposing
- Publication venue
- DigitalCommons@University of Nebraska - Lincoln
- Publication date
- 01/01/2022
- Field of study
SARS-CoV-2 is the virus responsible for the COVID-19 pandemic, and its effects on people worldwide continue to grow. Protein-targeted therapeutics are currently unavailable for this virus. As with other coronaviruses, the nucleocapsid (N) protein is the most conserved RNA-binding structural protein of SARS-CoV-2. The N protein is an appealing target because of its functional role in viral transcription and replication. Therefore, molecular docking method for structure-based drug design was used to investigate the binding energy and binding modes of various anti-N inhibitors in depth. The inhibitors selected were originally developed to target stress granules and other molecules involved in RNA biology, and were either FDA-approved or in the process of clinical trials for COVID-19. We aimed at targeting the N-terminal RNA binding domain (NTD) for molecular docking-based screening, on the basis of the first resolved crystal structure of SARS-CoV-2 N protein (PDB ID: 6M3M) and C-terminal domain (CTD) dimerization of the nucleocapsid phosphoprotein of SARS-COV-2 (PDB ID: 6WJI). Silmitasertib, nintedanib, ternatin, luteolin, and fedratinib were found to interact with RNA binding sites and to form a predicted protein interface with high binding energy. Similarly, silmitasertib, sirolimus-rapamycin, dovitinib, nintedanib, and fedratinib were found to interact with the SARS-CoV-2 N protein at its CTD dimerization sites, according to previous studies. In addition, we investigated an information gap regarding the relationships among the energetic landscape and stability and drug binding of the SARS-CoV-2 N NTD and CTD. Our in silico results clearly indicated that several tested drugs as potent putative inhibitors for COVID-19 therapeutics, thus indicating that they should be further validated as treatments to slow the spread of SARS-CoV-2
Additional file 4 of Mapping age- and sex-specific HIV prevalence in adults in sub-Saharan Africa, 2000–2018
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- A.T. Still University
- Abadan University of Medical Sciences
- Abbastabar Hedayat
- Abhilash E.S.
- Adabi Maryam
- Addis Ababa University
- Adebayo Oladimeji M.
- Adekanmbi Victor
- Adeyinka Daniel Adedayo
- Advanced Diagnostic and Interventional Radiology Research Center
- African Population and Health Research Center
- Afzal Saira
- Ahinkorah Bright Opoku
- Ahmadi Keivan
- Ahmadu Bello University
- Ahmed Muktar Beshir
- Ain Shams University
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- All India Institute of Medical Sciences
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- Value Affordability and Sustainability (VALUE)
- Villafañe Jorge Hugo
- Violante Francesco S.
- VNU-International School
- Vo Bay
- Vu Giang Thu
- Wado Yohannes Dibaba
- Waheed Yasir
- Wamai Richard G.
- Wang Yanzhong
- Ward Paul
- Weaver Nicole Davis
- Wickramasinghe Nuwan Darshana
- Wilson Katherine
- Wuhan University
- Wuhan University of Science and Technology
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- Yale University School of Medicine
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- Zanjan University of Medical Sciences (ZUMS)
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- Zhang Yunquan
- Zhang Zhi-Jiang
- Publication venue
- figshare
- Publication date
- 01/01/2023
- Field of study
Additional file 4: Supplemental results.1. README. 2. Prevalence range across districts. 3. Prevalence range between sexes. 4. Prevalence range between ages. 5. Age-specific district ranges