Copyright@ Sameh Abdelwahed | Biomed J Sci & Tech Res | BJSTR. MS.ID.006400. 31913 Research Article ISSN: 2574 -1241 Computational Screening for Novel Herbal-based SARS-CoV-2 Structural Protein Modulators Ahmad Junaid, Grace Abolaji and Sameh Abdelwahed* Department of Chemistry, Prairie View A&M University, USA *Corresponding author: Sameh Abdelwahed, Department of Chemistry, Prairie View A&M University, P.O. Box 519, Prairie View, Texas, USA DOI: 10.26717/BJSTR.2021.40.006400 ARTICLE INFO ABSTRACT Received: November 10, 2021 Published: November 18, 2021 Citation: Ahmad Junaid, Grace Abola- ji, Sameh Abdelwahed. Computational Screening for Novel Herbal-based SARS- CoV-2 Structural Protein Modulators. Bi- omed J Sci & Tech Res 40(1)-2021. BJSTR. MS.ID.006400. Since ancient times, medicinal plants have been widely utilized for their pharmacological properties. Their folklore uses for treatment of various ailments have been extensively studied in last decade. The Artemisia annua, Zingiber officinale and Hibiscus sabdariffa have long been studied for their antiviral effect. In this study, we conducted computational virtual screen of the active components of these plants against the SARS-CoV-2 to identify potential modulators. Active component of Hibiscus sabdariffa was found to possess good interaction energy with both the SARS-CoV-2 protease and spike protein. This study provides a standing ground to probe deeper into these plants for finding an herbal cure for the current SARS-CoV-2 outbreak. Keywords: Computational Screen; Virtual Screen; Herbal Medicine; SARS-CoV-2; COVID-19 Abbreviations: WHO: World Health Organization; SARS-CoV: Severe Acute Respiratory Syndrome Coronavirus; CHL: Chloroquine; RMS: Root Mean Square; PDB: Protein Data Bank Introduction Viral diseases and their outbreaks posed threats to human health and wellness and sometimes very deadly globally. Plants have been found to be essential not only for food but also for medicine, and the metabolism of plants is found to be the source of many medicinal compounds for drug discovery. Many herbal drugs have been used in clinics for hundreds or thousands of years ones their safety and effects have been repeatedly tested and can be immediately used during emergencies. Plant-derived phytochemicals provide an excellent option for the safe treatment of infectious diseases. Several recent articles [1-5] have emphasized the importance of natural products from traditional medicine in the drug discovery process and described their continued success in contributing important molecules to the drug development pipeline. Also, antiviral herbal medicines have been used in many historical epidemics, and their analogs have been employed as the first line of defense against viral diseases. In March 2020, the COVID-19 was declared a pandemic by the World Health Organization (WHO) [6]. The virus beta coronavirus was identified to be related to Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and named SARS-CoV2 [7]. The outbreak was found to be more deadly to people that have underlining chronic diseases linked to poor nutrition. The antimalarial drug Chloroquine (CHL) and its safer derivative Hydroxychloroquine (HCHL) have been proposed to be a possible treatment for SARS coronavirus-2 (SARS-CoV-2), the causative agent of COVID-19. CHL/HCHL has anti-inflammatory activity and is used to treat rheumatoid arthritis, lupus, and osteoarthritis. However, CHL /HCHL has shown severe side effects, which may lead to heart disease [8]. Accordingly, these developments have prompted us to refocus our research on more safe and effective medications.