Screening of camphene as a potential inhibitor targeting SARS-CoV-2 various structural and functional mutants: Through reverse docking approach

IF 1.3 Q4 ENVIRONMENTAL SCIENCES Environmental Health Engineering and Management Journal Pub Date : 2023-05-27 DOI:10.34172/ehem.2023.14
Mahendra Kumar Savita, N. Bora, Ruby Singh, P. Srivastava
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Abstract

Background: SARS-CoV was first identified in 2003 but SARS-CoV-2, which gained its recognition again in 2019 as COVID-19, has been a crucial threat worldwide and has caused more death rates than the SARS-CoV but till now no confined treatments are available. The present study aimed to investigate the efficacy of camphene against various structural and functional mutants of SARS-CoV-2 using reverse docking protocol. Methods: To investigate the efficacy of camphene as a potential antiviral drug against COVID-19, against of all possible target proteins in SARS-CoV-2, which could lead to a new platform for drug discovery. Reverse pharmacology (Reverse docking) approach was performed, which involved docking of camphene and 20 structural and non-structural proteins (NSPs) of SARS-CoV-2 performed using maestro 12.8 of Schrödinger. Results: The results were evaluated since the minimum binding energy obtained after docking and camphene was effective against most of the proteins responsible for SARS-CoV-2, but camphene showed greater efficacy against the main protease (protease 9), which is main functional protein of SARS-CoV-2. Hence, the study proves that camphene can be a good drug candidate for different mutants of SARS-CoV-2. Conclusion: Protease 9, which is the main functional protein of SARS-CoV-2, expressed the best binding affinity with camphene having the minimum binding energy (-5.616). Hence, it is concluded that camphene could be the drug contender against protease 9 as it is a more potent target in SARS-CoV-2. This could be a major finding, as camphene is related to camphor, which is already very beneficial against many respiratory problems.
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camphene作为靶向严重急性呼吸系统综合征冠状病毒2型各种结构和功能突变体的潜在抑制剂的筛选:通过反向对接方法
背景:SARS-CoV于2003年首次被发现,但在2019年再次被确认为新冠肺炎的SARS-CoV-2在全球范围内一直是一个关键威胁,导致的死亡率高于SARS-CoV,但到目前为止还没有有限的治疗方法。本研究旨在使用反向对接方案研究camphene对严重急性呼吸系统综合征冠状病毒2型各种结构和功能突变体的疗效。方法:研究camphene作为一种潜在的抗病毒药物对抗新冠肺炎的疗效,对抗SARS-CoV-2中所有可能的靶蛋白,这可能为药物发现提供一个新的平台。进行了反向药理学(反向对接)方法,包括使用薛定谔的大师12.8对camphene和20种严重急性呼吸系统综合征冠状病毒2型的结构和非结构蛋白(NSPs)进行对接。结果:对结果进行了评估,因为对接后获得的最小结合能和樟脑对大多数导致严重急性呼吸系统综合征冠状病毒2型的蛋白质有效,但樟脑对主要蛋白酶(蛋白酶9)显示出更大的效力,蛋白酶9是严重急性呼吸系统冠状病毒2号的主要功能蛋白。因此,该研究证明,camphene可以作为治疗严重急性呼吸系统综合征冠状病毒2型不同突变体的良好候选药物。结论:蛋白酶9是严重急性呼吸系统综合征冠状病毒2型的主要功能蛋白,与camphene的结合亲和力最高,结合能最低(-5.616)。这可能是一个重大发现,因为樟脑与樟脑有关,樟脑已经对许多呼吸系统问题非常有益。
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来源期刊
CiteScore
2.40
自引率
37.50%
发文量
17
审稿时长
12 weeks
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