In silico molecular docking and ADME/T analysis of Quercetin compound with its evaluation of broad-spectrum therapeutic potential against particular diseases

Kelly, 2011, Quercetin. monograph, Alternative Med Rev, 16, 172 Jnawali, 2016, Antituberculosis activity of a naturally occurring flavonoid, isorhamnetin, J Nat Prod, 79, 961, 10.1021/acs.jnatprod.5b01033 Ganesh, 2012, Antiplasmodial activity of flavonol quercetin and its analogues in plasmodium falciparum: evidence from clinical isolates in Bangladesh and standardized parasite clones, Parasitol Res, 110, 2289, 10.1007/s00436-011-2763-z Maalik, 2014, Pharmacological applications of quercetin and its derivatives: a short review, Trop J Pharmaceut Res, 13, 1561, 10.4314/tjpr.v13i9.26 Abu-Lafi, 2020 Xiao, 2011, Quercetin suppresses cyclooxygenase-2 expression and angiogenesis through inactivation of p300 signaling, PLoS One, 6, 10.1371/journal.pone.0022934 Parameswari, 2019, In silico molecular docking studies of quercetin compound against anti-inflammatory and anticancer proteins, Res J Pharm Technol, 12, 5305, 10.5958/0974-360X.2019.00919.3 Bretelle-Establet, 2005, Frank dikötter, lars laamann, zhou xun, narcotic culture: a history of drugs in China. Hong Kong, Hong Kong university press, 2004, China Perspect, 2005, 319 Al-Hajj, 2003, Prospective identification of tumorigenic breast cancer cells, Proc Natl Acad Sci Unit States Am, 100, 3983, 10.1073/pnas.0530291100 Key, 2001, Epidemiology of breast cancer, Lancet Oncol, 2, 133, 10.1016/S1470-2045(00)00254-0 DeSantis, 2014, Breast cancer statistics, CA A Cancer J Clin, 64, 52, 10.3322/caac.21203 Al-Hajj, 2003, Prospective identification of tumorigenic breast cancer cells, Proc Natl Acad Sci Unit States Am, 100, 3983, 10.1073/pnas.0530291100 Ewertz, 2011, Late effects of breast cancer treatment and potentials for rehabilitation, Acta Oncol, 50, 187, 10.3109/0284186X.2010.533190 Julien, 2019, Antibodies against plasmodium falciparum malaria at the molecular level, Nat Rev Immunol, 19, 761, 10.1038/s41577-019-0209-5 Ye, 2020, Estimating malaria incidence through modeling is a good academic exercise, but how practical is it in high-burden settings?, Am J Trop Med Hyg, 102, 701, 10.4269/ajtmh.20-0120 Cibulskis, 2016, Malaria: global progress 2000–2015 and future challenges, Infectious Diseases Poverty, 5, 1, 10.1186/s40249-016-0151-8 Rudrapal, 2017, Plant flavonoids as potential source of future antimalarial leads, Sys Rev Pharm, 8, 13, 10.5530/srp.2017.1.4 Barnes, 2011, 1 Dash, 2008, Malaria in India: challenges and opportunities, J Biosci, 33, 583, 10.1007/s12038-008-0076-x Barberis, 2017, The history of tuberculosis: from the first historical records to the isolation of koch's bacillus, J Preventive Med Hygiene, 58 Ribón, 2015 Sabiiti, 2017, Beyond the numbers: interpreting who's global tuberculosis report 2016 to inform tb policy and practice in the east african community, EA Health Res J, 1, 2 Peng, 2015, Increased risk of dementia among patients with pulmonary tuberculosis: a retrospective population-based cohort study, Am J Alzheimer's Dis Other Dementias, 30, 629, 10.1177/1533317515577186 Rahman, 2021, Bioinformatics and system biology approaches to identify pathophysiological impact of covid-19 to the progression and severity of neurological diseases, Comput Biol Med, 104859, 10.1016/j.compbiomed.2021.104859 Rahman, 2021, bbaa365 Rahman, 2019, Bioinformatics methodologies to identify interactions between type 2 diabetes and neurological comorbidities, IEEE Access, 7, 10.1109/ACCESS.2019.2960037 Rahman, 2018, 480400 Rahman, 2020, Discovering biomarkers and pathways shared by alzheimer's disease and Parkinson's disease to identify novel therapeutic targets, Int J Eng Res Technol, 6 Blüher, 2019, Obesity: global epidemiology and pathogenesis, Nat Rev Endocrinol, 15, 288, 10.1038/s41574-019-0176-8 Research, 2021 Rahman, 2020, A networkbased bioinformatics approach to identify molecular biomarkers for type 2 diabetes that are linked to the progression of neurological diseases, Int J Environ Res Publ Health, 17, 1035, 10.3390/ijerph17031035 Podder, 2020, A system biological approach to investigate the genetic profiling and comorbidities of type 2 diabetes, Gene Reports, 21, 100830, 10.1016/j.genrep.2020.100830 Francis, 1999, The cholinergic hypothesis of alzheimers disease: a review of progress, J Neurol Neurosurg Psychiatr, 66, 137, 10.1136/jnnp.66.2.137 Huang, 2002, Crystal structures of mycolic acid cyclopropane synthases from mycobacterium tuberculosis, J Biol Chem, 277, 11 559, 10.1074/jbc.M111698200 Harman, 2007, Structural basis of enantioselective inhibition of cyclooxygenase-1 by s-?-substituted indomethacin ethanolamides, J Biol Chem, 282, 10.1074/jbc.M701335200 Shiau, 1998, The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen, Cell, 95, 927, 10.1016/S0092-8674(00)81717-1 Hussein, 2015, PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins, Nucleic Acids Res, 43, W436, 10.1093/nar/gkv462 Mahbub, 2022, Identifying molecular signatures and pathways shared between Alzheimer's and Huntington's disorders: a bioinformatics and systems biology approach, Informatics Med Unlocked, 10.1016/j.imu.2022.100888 Harder, 2016, Opls3: a force field providing broad coverage of drug-like small molecules and proteins, J Chem Theor Comput, 12, 281, 10.1021/acs.jctc.5b00864 Rose, 2016, gkw1000 Mahmud, 2021, Predtis: prediction of drug–target interactions based on multiple feature information using gradient boosting framework with data balancing and feature selection techniques, Briefings Bioinf, 22, 10.1093/bib/bbab046 Silva, 1996, Structure and inhibition of plasmepsin ii, a hemoglobin-degrading enzyme from plasmodium falciparum, Proc Natl Acad Sci Unit States Am, 93, 10.1073/pnas.93.19.10034 Islam, 2022, Identification of molecular signatures and pathways common to blood cells and brain tissue based RNA-Seq datasets of bipolar disorder: insights from comprehensive bioinformatics approach, Informatics Med Unlocked, 100881, 10.1016/j.imu.2022.100881 Bristy, 2022, Determination of molecular signatures and pathways common to brain tissues of autism spectrum disorder: insights from comprehensive bioinformatics approach, Informatics Med Unlocked, 100871, 10.1016/j.imu.2022.100871 Han, 2010, Crystal structure of the fto protein reveals basis for its substrate specificity, Nature, 464, 1205, 10.1038/nature08921 Zou, 2013, Virtual screening and structure-based discovery of indole acylguanidines as potent ?-secretase (bace1) inhibitors, Molecules, 18, 5706, 10.3390/molecules18055706 Bongrand, 1999, Ligand-receptor interactions, Rep Prog Phys, 62, 921, 10.1088/0034-4885/62/6/202 Hussein, 2015, Pockdrug-server: a new web server for predicting pocket druggability on holo and apo proteins, Nucleic Acids Res, 43, W436, 10.1093/nar/gkv462 Friesner, 2004, Glide: a new approach for rapid, accurate docking and scoring. 1. method and assessment of docking accuracy, J Med Chem, 47, 1739, 10.1021/jm0306430 Lipinski, 2004, Lead-and drug-like compounds: the rule-of-five revolution, Drug Discov Today Technol, 1, 337, 10.1016/j.ddtec.2004.11.007 Cheng, 2012 Muthukala, 2015, In silico docking of quercetin compound against the hela cell line proteins, Int J Curr Pharmaceut Res, 7, 13 Taylor, 2002, A review of protein-small molecule docking methods, J Comput Aided Mol Des, 16, 151, 10.1023/A:1020155510718 Gu, 2021, Quercetin as a potential treatment for covid-19-induced acute kidney injury: based on network pharmacology and molecular docking study, PLoS One, 16, 10.1371/journal.pone.0245209 Islam, 2022, Network based systems biology approach to identify diseasome and comorbidity associations of Systemic Sclerosis with cancers, Heliyon, 10.1016/j.heliyon.2022.e08892 Hasan, 2021, 100840 Mahmud, 2021, Bioinformatics and system biology approach to identify the influences of sars-cov-2 infections to idiopathic pulmonary fibrosis and chronic obstructive pulmonary disease patients, Briefings Bioinf, 22 Malau, 2020, Molecular docking studies of potential quercetin 3, 4’-dimethyl ether 7-alphalarabinofuranosyl-( 1-6)-glucoside as inhibitor antimalaria, J Phys Conf, 1428, 12057, 10.1088/1742-6596/1428/1/012057 Parameswari, 2019, In silico molecular docking studies of quercetin compound against anti-inflammatory and anticancer proteins, Res J Pharm Technol, 12, 5305, 10.5958/0974-360X.2019.00919.3 Pinzi, 2019, Molecular docking: shifting paradigms in drug discovery, Int J Mol Sci, 20, 4331, 10.3390/ijms20184331 Grabowski, 2021, Intramolecular hydrogen bond energy and its decomposition interactions, Crystals, 11, 5, 10.3390/cryst11010005 Abelian, 2021, 105 Chen, 2016, Sci Adv, 2, 10.1126/sciadv.1501240 Lennarz, 2013 Jeffrey, 1997, 12 Andrade, 2016, Nonclinical studies in the process of new drug development-part ii: good laboratory practice, metabolism, pharmacokinetics, safety and dose translation to clinical studies, Braz J Med Biol Res, 49, 10.1590/1414-431x20165646 Chen, 2020, Analysis of the physicochemical properties of acaricides based on lipinski's rule of five, J Comput Biol, 27, 1397, 10.1089/cmb.2019.0323 Vastag, 2018, Prediction of lipophilicity and pharmacokinetics of chloroacetamides by chemometric approach, Iran J Pharm Res (IJPR): Int J Phys Res, 17, 100