Computational screening of Carica papaya natural bioactive compounds against the dengue NS2B/NS3 protease
Paper Details
Computational screening of Carica papaya natural bioactive compounds against the dengue NS2B/NS3 protease
Abstract
Dengue virus infection is a serious public health concern all over the world including Pakistan. Currently, there is no effective treatment to control dengue infection. So, there is a dire need to identify safe and low cost drug against dengue virus. This study was planned to computationally screen the phytochemicals of C. papaya against dengue NS2B/NS3 serine protease which is essential and specific for the virus replication. For this purpose, a library of 900 bioactive compounds were screened against NS2B/NS3 to find out potential candidates against dengue NS2B/NS3. Nine compounds (1-Hydroxy-2-propanone, 2-methyl-propanoic acid, baicalein, 2-methyl-butanoic acid, epigallocatchin, fisetin, genistein, catechin and protocatechuric acid) out of 900 were ranked on the basis of S-score (-5.7626, -6.8558, -7.2808, -6.4986, -7.5166, -13.1129, -7.5972, -9.0272, -7.3422 and rmsd value 0-9580, 1.5403, 2.1917, 1.9903, 2.9203, 3.4554, 2.4394, 3.1414 and 1.8594) and high bonding interaction with NS2B/NS3 serine protease. The screened compounds were further filtered through ADMET profiling and Lipinski’s rule of five. Three compounds: Epigallocatchin, catechin and protocatechuric acid having interaction with active residues His51, Asp75, Ser135 were predicted. The analysis shows potential of phytochemicals from C. papaya for possible anti-dengue agent in pharmaceutical as well as nutraceutical industry.
Araujo F, Nogueira R, de Sousa, Araujo, M Perdigao, Cavalcanti L, Brilhante R, Sidrim J. 2012. Dengue in patients with central nervous system manifestations, Brazil. Emerging Infectious Diseases 18, 677.
Asghar N, Naqvi SA, R Hussain, Z Rasool, N Khan, ZA, Shahzad SA, Jaafar HZ. 2016. Compositional difference in antioxidant and antibacterial activity of all parts of the C. papaya using different solvents. Chemistry Central Journal 10, 5.
Ashfaq UA, Mumtaz A, Qamar T, Fatima T. 2013. MAPS Database: Medicinal plant activities, phytochemical and structural database. Bioinformation 9, 993-995.
Bibi Z. 2008. Role of cytochrome P450 in drug interactions. Nutrition and Metabolism 5, 27.
Bolton EE, Wang Y, Thiessen PA, Bryant SH. 2008. Integrated platform of small molecules and biological activities. Annual Reports in Computational Chemistry. Elsevier. 217-241.
Daina A, Michielin O, Zoete V. 2017. Swiss ADME: a free web tool to evaluate pharmacokinetics, druglikeness and medicinal chemistry friendliness of small molecules. Scientific Reports 7, 42717.
De Sousa LRF, Wu H, Nebo L, Fernandes JB, Kiefer W, Kanitz M, Vieira PC. 2015. Flavonoids as noncompetitive inhibitors of Dengue virus NS2B-NS3 protease: Inhibition kinetics and docking studies. Bioorganic & Medicinal Chemistry 23, 466-470.
Debnath AK. 2003. Generation of predictive pharmacophore models for CCR5 antagonists: study with piperidine-and piperazine-based compounds as a new class of HIV-1 entry inhibitors. Journal of Medicinal Chemistry 46, 4501-4515.
Erbel P, Schiering ND, Arcy A, Renatus M, Kroemer M, Lim SP, Hommel U. 2006. Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus. Nature Structural & Molecular Biology 13, 372.
Frimayanti N, Chee CF, Zain S, Rahman NA. 2011. Design of new competitive dengue Ns2b/Ns3 protease inhibitors-a computational approach. Internal Journal of Molecular Science 12, 1089-1100.
Goodwin JT, Clark DE. 2005. in silico predictions of blood-brain barrier penetration: considerations to “keep in mind”. Journal of Pharmacology and Experimental Therapeutics 315, 477-483.
Idrees S, Ashfaq UA. 2012. A brief review on dengue molecular virology, diagnosis, treatment and prevalence in Pakistan. Genetic Vaccines & Therapy 10, 6.
Idrees S, Ashfaq UA. 2014. Discovery and design of cyclic peptides as dengue virus inhibitors through structure-based molecular docking. Asian Pacific Journal of Tropical Medicine 7, 513-6.
Lipinski CA. 2004. Lead-and drug-like compounds: the rule-of-five revolution. Drug Discovery Today. Technologies 1, 337-341.
Lyne PD. 2002. Structure-based virtual screening: an overview. Drug Discovery Today 7, 1047-1055.
Ma DL, Chan DS H, Leung CH. 2013. Drug repositioning by structure-based virtual screening. Chemistry of Society Reviews 42, 2130-2141.
Mukhtar M, Arshad M, Ahmad M, Pomerantz RJ, Wigdahl B, Parveen Z. 2008. Antiviral potentials of medicinal plants. Virus Research 131, 111-120.
Mumtaz A, Ashfaq UA, Ul Qamar MT, Anwar F, Gulzar F, Ali MA, Saari N, Pervez MT. 2017. MPD3: A useful medicinal plants database for drug designing. Natural Product. Resources 31, 1228-1236.
Otsuki N, Dang NH, Kumagai E, Kondo A, Iwata S, Morimoto C. 2010. Aqueous extract of C. papaya leaves exhibits anti-tumor activity and immunomodulatory effects. Journal of Ethno Pharmacology 127, 760-767.
Powell JR, Tabachnick WJ. 2013. History of domestication and spread of Aedes aegypti-a review. Memórias do Instituto Oswaldo Cruz 108, 11-17.
Qamar MU, Kiran S, Ashfaq UA, Javed MR, Anwar F, Ali MA. 2016. Discovery of novel dengue NS2B/NS3 protease inhibitors using pharmacophore modeling and molecular docking based virtual screening of the zinc database. International Journal of Pharmacology 12, 621-632.
Rothan HA, Zulqarnain M, Ammar YA, Tan EC, Rahman NA, Yusof R. 2014. Screening of antiviral activities in medicinal plants extracts against dengue virus using dengue NS2B-NS3 protease assay. Tropical Biomedicine 31, 286-296.
Roy U, Luck LA. 2007. Molecular modeling of estrogen receptor using molecular operating environment. Biochemistry and Molecular. Biology Education 35, 238-243.
Taj S, Ashfaq UA, Aslam S, Ahmad M, Bhatti SH. 2019. Alpha-glucosidase activity of novel pyrazolobenzothiazine 5, 5-dioxide derivatives for the treatment of diabetes mellitus. Invitro combined with molecular docking approach. Biologia 1, 1-8.
Takshak S. 2018. Bioactive compounds in medicinal plants. A condensed review. Journal of Pharmaceuticals 1, 35.
Velmurugan D, Mythily U, Rao K. 2014. Design and docking studies of peptide inhibitors as potential antiviral drugs for dengue virus ns2b/ns3 protease. Protein & Peptide Letters 21, 815-827.
Wadood A, Riaz M, Uddin R. 2014. In silico identification and evaluation of leads for the simultaneous inhibition of protease and helicase activities of HCV NS3/4A protease using complex based pharmacophore mapping and virtual screening. PloS one 9, 89109.
Wall MM. 2006. Ascorbic acid, vitamin A, and mineral composition of banana (Musa sp.) and papaya (C. papaya) cultivars grown in Hawaii. Journal of Food Composition & Analysis 19, 434-445.
Warrilow D, Northill JA, Pyke AT. 2012. Sources of dengue viruses imported into Queensland Australia. Emerging Infectious Diseases 18, 1850-1857.
Wei J, Wang S, Gao S, Dai X, Gao Q. 2007. 3D-pharmacophore models for selective A2A and A2B adenosine receptor antagonists Journal of Chemistry Information & Modeling 47, 613-625.
Yang SY. 2010. Pharmacophore modeling and applications in drug discovery. Challenges and recent advances. Drug Discovery Today 15, 444-450.
Muhammad Umar Farooq, Usman Ali Ashafaq, Bushra Munir, Muhammad Yameen, Muhammad Waqas Nasir, Sadaf Oranab, Aftab Ahmad, Abdul Ghaffar (2020), Computational screening of Carica papaya natural bioactive compounds against the dengue NS2B/NS3 protease; IJB, V16, N4, April, P441-447
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