Abel R, Paredes Ramos M, Chen Q, Pérez-Sánchez H, Coluzzi F, Rocco M, Marchetti P, Mura C, Simmaco M, Bourne PE, Preissner R, Banerjee P (2020) Computational prediction of potential inhibitors of the main protease of SARS-CoV-2. Front Chem. https://doi.org/10.3389/FCHEM.2020.590263
Article
PubMed
PubMed Central
Google Scholar
Afroze SN, Korlepara R, Rao GV, Madala J (2017) Mucormycosis in a diabetic patient: a case report with an insight into its pathophysiology. Contemp Clin Dent 8:662. https://doi.org/10.4103/CCD.CCD_558_17
Article
PubMed
PubMed Central
Google Scholar
Agrawal R, Yeldandi A, Savas H, Parekh ND, Lombardi PJ, Hart EM (2020) Pulmonary mucormycosis: risk factors, radiologic findings, and pathologic correlation. Radiographics 40:656–666. https://doi.org/10.1148/RG.2020190156
Article
PubMed
Google Scholar
Anderson RJ, Weng Z, Campbell RK, Jiang X (2005) Main-chain conformational tendencies of amino acids. Proteins 60:679–689. https://doi.org/10.1002/PROT.20530
Article
CAS
PubMed
Google Scholar
Balajee SA, Borman AM, Brandt ME, Cano J, Cuenca-Estrella M, Dannaoui E, Guarro J, Haase G, Kibbler CC, Meyer W, O’donnell K, Petti CA, Rodriguez-Tudela JL, Sutton D, Velegraki A, Wickes BL (2009) Sequence-based identification of aspergillus, fusarium, and mucorales species in the clinical mycology laboratory: where are we and where should we go from here? J Clin Microbiol 47:877–884. https://doi.org/10.1128/JCM.01685-08
Article
CAS
PubMed
Google Scholar
Banerjee P, Eckert AO, Schrey AK, Preissner R (2018) ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic Acids Res 46:W257. https://doi.org/10.1093/NAR/GKY318
Article
CAS
PubMed
PubMed Central
Google Scholar
Beyond the Rule of Five (n.d.). https://themedicinemaker.com/manufacture/beyond-the-rule-of-five. Accessed 12 Sept 2021
Bhattacharya S, Setia A (2021) Mucormycosis and its implication in COVID-19. Indian J Pharm Pharmacol 8:97–99. https://doi.org/10.18231/j.ijpp.2021.016
Article
Google Scholar
Borba JVVB, Alves V, Braga R, Korn D, Overdahl K, Silva AC, Hall S, Overdahl E, Strickland J, Allen D, Kleinstreuer N, Andrade C, Muratov E, Tropsha A (2020) STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity. Theor Comput Chem. https://doi.org/10.26434/CHEMRXIV.13283930.V1
Article
Google Scholar
Brogi S, Ramalho TC, Kuca K, Medina-Franco JL, Valko M (2020) Editorial: In silico methods for drug design and discovery. Front Chem 8:612. https://doi.org/10.3389/FCHEM.2020.00612
Article
ADS
PubMed
PubMed Central
Google Scholar
Chander J, Kaur M, Singla N, Punia RPS, Singhal SK, Attri AK, Alastruey-Izquierdo A, Stchigel AM, Cano-Lira JF, Guarro J (2018) Mucormycosis: battle with the deadly enemy over a five-year period in India. J Fungi. https://doi.org/10.3390/JOF4020046
Article
Google Scholar
D.S. BIOVIA, Discovery Studio (2021)
Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7(1):1–13. https://doi.org/10.1038/srep42717
Article
Google Scholar
Gangadharan A, Choi SE, Hassan A, Ayoub NM, Durante G, Balwani S, Kim YH, Pecora A, Goy A, Suh KS (2017) Protein calorie malnutrition, nutritional intervention and personalized cancer care. Oncotarget 8:24009. https://doi.org/10.18632/ONCOTARGET.15103
Article
PubMed
PubMed Central
Google Scholar
Garg D, Muthu V, Sehgal IS, Ramachandran R, Kaur H, Bhalla A, Puri GD, Chakrabarti A, Agarwal R (2021) Coronavirus Disease (Covid-19) associated mucormycosis (CAM): case report and systematic review of literature. Mycopathologia 186:289–298. https://doi.org/10.1007/S11046-021-00528-2
Article
CAS
PubMed
PubMed Central
Google Scholar
Gasteiger E, Hoogland C, Gattiker A, Duvaud S, Wilkins MR, Appel RD, Bairoch A (2005) Protein identification and analysis tools on the ExPASy server. Proteomics Protoc Handb. https://doi.org/10.1385/1-59259-890-0:571
Article
Google Scholar
Gebremariam T, Liu M, Luo G, Bruno V, Phan QT, Waring AJ, Edwards JE, Filler SG, Yeaman MR, Ibrahim AS (2014) CotH3 mediates fungal invasion of host cells during mucormycosis. J Clin Invest 124:237–250. https://doi.org/10.1172/JCI71349
Article
CAS
PubMed
Google Scholar
Home - Protein - NCBI (n.d.). https://www.ncbi.nlm.nih.gov/protein/. Accessed 24 Aug 2021.
Hong HL, Lee YM, Kim T, Lee JY, Chung YS, Kim MN, Kim SH, Choi SH, Kim YS, Woo JH, Lee SO (2013) Risk factors for mortality in patients with invasive mucormycosis. Infect Chemother 45:292–298. https://doi.org/10.3947/IC.2013.45.3.292
Article
CAS
PubMed
PubMed Central
Google Scholar
Ibrahim AS, Spellberg B, Walsh TJ, Kontoyiannis DP (2012) Pathogenesis of mucormycosis. Clin Infect Dis 54:S16–S22. https://doi.org/10.1093/cid/cir865
Article
CAS
PubMed
PubMed Central
Google Scholar
Iranshahi M, Rezaee R, Parhiz H, Roohbakhsh A, Soltani F (2015) Protective effects of flavonoids against microbes and toxins: the cases of hesperidin and hesperetin. Life Sci 137:125–132. https://doi.org/10.1016/J.LFS.2015.07.014
Article
CAS
PubMed
Google Scholar
Kim S, Thiessen PA, Bolton EE, Chen J, Fu G, Gindulyte A, Han L, He J, He S, Shoemaker BA, Wang J, Yu B, Zhang J, Bryant SH (2016) PubChem substance and compound databases. Nucleic Acids Res 44:D1202. https://doi.org/10.1093/NAR/GKV951
Article
CAS
PubMed
Google Scholar
Kubin CJ, McConville TH, Dietz D, Zucker J, May M, Nelson B, Istorico E, Bartram L, Small-Saunders J, Sobieszczyk ME, Gomez-Simmonds A, Uhlemann A-C (2021) Characterization of bacterial and fungal infections in hospitalized patients with coronavirus disease 2019 and factors associated with health care-associated infections. Open Forum Infect Dis. https://doi.org/10.1093/OFID/OFAB201
Article
PubMed
PubMed Central
Google Scholar
Lagunin A, Stepanchikova A, Filimonov D, Poroikov V (2000) PASS: prediction of activity spectra for biologically active substances. Bioinformatics 16:747–748. https://doi.org/10.1093/BIOINFORMATICS/16.8.747
Article
CAS
PubMed
Google Scholar
Lehrer RI, Howard DH, Sypherd PS (1980) Mucormycosis. Ann Intern Med 93:93–108. https://doi.org/10.7326/0003-4819-93-1-93
Article
Google Scholar
López-Blanco JR, Aliaga JI, Quintana-Ortí ES, Chacón P (2014) iMODS: internal coordinates normal mode analysis server. Nucleic Acids Res 42:W271. https://doi.org/10.1093/NAR/GKU339
Article
PubMed
PubMed Central
Google Scholar
Ma L-J, Ibrahim AS, Skory C, Grabherr MG, Burger G, Butler M, Elias M, Idnurm A, Lang BF, Sone T, Abe A, Calvo SE, Corrochano LM, Engels R, Fu J, Hansberg W, Kim J-M, Kodira CD, Koehrsen MJ, Liu B, Miranda-Saavedra D, O’Leary S, Ortiz-Castellanos L, Poulter R, Rodriguez-Romero J, Ruiz-Herrera J, Shen Y-Q, Zeng Q, Galagan J, Birren BW, Cuomo CA, Wickes BL (2009) Genomic analysis of the basal lineage fungus Rhizopus oryzae reveals a whole-genome duplication. PLOS Genet 5:e1000549. https://doi.org/10.1371/JOURNAL.PGEN.1000549
Article
PubMed
PubMed Central
Google Scholar
Molinspiration Cheminformatics, (n.d.). https://www.molinspiration.com/. Accessed 2 Sept 2021
Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30:2785. https://doi.org/10.1002/JCC.21256
Article
CAS
PubMed
PubMed Central
Google Scholar
Mucormycosis: The “black fungus” maiming Covid patients in India—BBC News (n.d.). https://www.bbc.com/news/world-asia-india-57027829. Accessed 18 Sept 2021
Muegge I, Heald SL, Brittelli D (2001) Simple selection criteria for drug-like chemical matter. J Med Chem 44:1841–1846. https://doi.org/10.1021/JM015507E
Article
CAS
PubMed
Google Scholar
NPS@ : SOPMA secondary structure prediction, (n.d.). https://npsa-prabi.ibcp.fr/cgi-bin/npsa_automat.pl?page=/NPSA/npsa_sopma.html. Accessed 24 Aug 2021.
Naqvi HA, Nadeem Yousaf M, Chaudhary FS, Mills L (2020) Gastric mucormycosis: an infection of fungal invasion into the gastric mucosa in immunocompromised patients. Case Rep Gastrointest Med 2020:1–7. https://doi.org/10.1155/2020/8876125
Article
Google Scholar
Nguyen KB, Sreelatha A, Durrant ES, Lopez-Garrido J, Muszewska A, Dudkiewicz M, Grynberg M, Yee S, Pogliano K, Tomchick DR, Pawłowski K, Dixon JE, Tagliabracci VS (2016) Phosphorylation of spore coat proteins by a family of atypical protein kinases. Proc Natl Acad Sci U S A 113:E3482–E3491. https://doi.org/10.1073/PNAS.1605917113
Article
CAS
PubMed
PubMed Central
Google Scholar
Nicolás FE, Murcia L, Navarro E, Navarro-Mendoza MI, Pérez-Arques C, Garre V (2020) Mucorales species and macrophages. J Fungi 6:1–12. https://doi.org/10.3390/JOF6020094
Article
Google Scholar
O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open Babel: an open chemical toolbox. J Cheminform 31(3):1–14. https://doi.org/10.1186/1758-2946-3-33
Article
CAS
Google Scholar
Parsaeimehr A, Lutzu GA (2016) Algae as a novel source of antimicrobial compounds: current and future perspectives. Curr Future Perspect. https://doi.org/10.1016/B978-0-12-803642-6.00018-6
Article
Google Scholar
Protti ÍF, Rodrigues DR, Fonseca SK, Alves RJ, de Oliveira RB, Maltarollo VG (2021) Do drug-likeness rules apply to oral prodrugs? ChemMedChem 16:1446–1456. https://doi.org/10.1002/CMDC.202000805
Article
CAS
PubMed
Google Scholar
Reid G, Lynch JP, Fishbein MC, Clark NM (2020) Mucormycosis. Semin Respir Crit Care Med 41:99–114. https://doi.org/10.1055/S-0039-3401992
Article
PubMed
Google Scholar
Schrödinger L (2021) The PyMOL Molecular Graphics System, Version~2.5.1
Sharma AD, Kaur I (2021) Targeting β-glucan synthase for Mucormycosis “The 'black fungus” maiming Covid patients in India: computational insights. J Drug Deliv Ther 11:9–14. https://doi.org/10.22270/jddt.v11i3-s.4873
Article
CAS
Google Scholar
Sheng C, Miao Z, Ji H, Yao J, Wang W, Che X, Dong G, Lü J, Guo W, Zhang W (2009) Three-dimensional model of lanosterol 14α-demethylase from Cryptococcus neoformans: active-site characterization and insights into azole binding. Antimicrob Agents Chemother 53:3487–3495. https://doi.org/10.1128/AAC.01630-08
Article
CAS
PubMed
PubMed Central
Google Scholar
Shoham S, Groll AH, Petraitis V, Walsh TJ (2017) Systemic antifungal agents. Infect Dis (auckl). https://doi.org/10.1016/B978-0-7020-6285-8.00156-8
Article
Google Scholar
Singh AK, Singh R, Joshi SR, Misra A (2021) Mucormycosis in COVID-19: a systematic review of cases reported worldwide and in India. Diabetes Metab Syndrome 15:102146. https://doi.org/10.1016/J.DSX.2021.05.019
Article
Google Scholar
Soliman SSM, Baldin C, Gu Y, Singh S, Gebremariam T, Swidergall M, Alqarihi A, Youssef EG, Alkhazraji S, Pikoulas A, Perske C, Venkataramani V, Rich A, Bruno VM, Hotopp JD, Mantis NJ, Edwards JE, Filler SG, Chamilos G, Vitetta ES, Ibrahim AS (2021) Mucoricin is a ricin-like toxin that is critical for the pathogenesis of mucormycosis. Nat Microbiol 6:313–326. https://doi.org/10.1038/s41564-020-00837-0
Article
CAS
PubMed
PubMed Central
Google Scholar
Sugar AM (1992) Mucormycosis. Clin Infect Dis 14:S126–S129. https://doi.org/10.1093/clinids/14.Supplement_1.S126
Article
PubMed
Google Scholar
Tian W, Chen C, Lei X, Zhao J, Liang J (2018) CASTp 3.0: computed atlas of surface topography of proteins. Nucleic Acids Res 46:W363–W367. https://doi.org/10.1093/NAR/GKY473
Article
CAS
PubMed
PubMed Central
Google Scholar
Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading. J Comput Chem 31:455. https://doi.org/10.1002/JCC.21334
Article
CAS
PubMed
PubMed Central
Google Scholar
Vanden Bossche H, Marichal P, Willemsens G, Bellens D, Gorrens J, Roels I, Coene M-C, Le Jeune L, Janssen PAJ (1990) Saperconazole: a selective inhibitor of the cytochrome P-450-dependent ergosterol synthesis in Candida albicans, Aspergillus fumigatus and Trichophyton mentagrophytes. Mycoses 33:335–352. https://doi.org/10.1111/MYC.1990.33.7-8.335
Article
CAS
PubMed
Google Scholar
Veale CG, Zoraghi R, Young RM, Morrison JP, Pretheeban M, Lobb KA, Reiner NE, Andersen RJ, Davies-Coleman MT (2015) Synthetic analogues of the marine bisindole deoxytopsentin: potent selective inhibitors of MRSA pyruvate kinase. J Nat Prod 78:355–362. https://doi.org/10.1021/NP500755V
Article
CAS
PubMed
Google Scholar
Vengurlekar S, Sharma R, Trivedi P (2012) Efficacy of some natural compounds as antifungal agents. Pharmacogn Rev 6:91. https://doi.org/10.4103/0973-7847.99942
Article
CAS
PubMed
PubMed Central
Google Scholar
Vila R, Freixa B, Cañigueral S (2013) 2. Antifungal compounds from plants. Recent Adv Pharm Sci 3:23–43
Google Scholar
Walther G, Wagner L, Kurzai O (2020) Outbreaks of mucorales and the species involved. Mycopathologia 185:765–781. https://doi.org/10.1007/S11046-019-00403-1
Article
PubMed
Google Scholar
Waterhouse A, Bertoni M, Bienert S, Studer G, Tauriello G, Gumienny R, Heer FT, de Beer TAP, Rempfer C, Bordoli L, Lepore R, Schwede T (2018) SWISS-MODEL: homology modelling of protein structures and complexes. Nucleic Acids Res 46:W296–W303. https://doi.org/10.1093/NAR/GKY427
Article
CAS
PubMed
PubMed Central
Google Scholar
What is LD50? - Definition from Safeopedia (n.d.). https://www.safeopedia.com/definition/2720/ld50. Accessed 18 Sept 2021
Wishart DS, Knox C, Guo AC, Cheng D, Shrivastava S, Tzur D, Gautam B, Hassanali M (2008) DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res 36:D901. https://doi.org/10.1093/NAR/GKM958
Article
CAS
PubMed
Google Scholar
De Wit K, Paulussen C, Matheeussen A, Van Rossem K, Cos P, Maes L (2010) In vitro profiling of pramiconazole and in vivo evaluation in Microsporum canis dermatitis and Candida albicans vaginitis laboratory models. Antimicrob Agents Chemother 54:4927–4929. https://doi.org/10.1128/AAC.00730-10
Article
CAS
PubMed
PubMed Central
Google Scholar
Xie C, Koshino H, Esumi Y, Onose JI, Yoshikawa K, Abe N (2006) Vialinin B, a novel potent inhibitor of TNF-alpha production, isolated from an edible mushroom, Thelephora vialis. Bioorg Med Chem Lett 16:5424–5426. https://doi.org/10.1016/J.BMCL.2006.07.068
Article
CAS
PubMed
Google Scholar
Yousaf M, Hammond NL, Peng J, Wahyuono S, McIntosh KA, Charman WN, Mayer AMS, Hamann MT (2004) New manzamine alkaloids from an Indo-Pacific sponge, pharmacokinetics, oral availability, and the significant activity of several manzamines against HIV-I, AIDS opportunistic infections, and inflammatory diseases. J Med Chem 47:3512–3517. https://doi.org/10.1021/JM030475B
Article
CAS
PubMed
PubMed Central
Google Scholar
Yu CS, Cheng CW, Su WC, Chang KC, Huang SW, Hwang JK, Lu CH (2014) CELLO2GO: a web server for protein subCELlular LOcalization prediction with functional gene ontology annotation. PLoS ONE 9:e99368. https://doi.org/10.1371/JOURNAL.PONE.0099368
Article
ADS
PubMed
PubMed Central
Google Scholar
Zheng W, Zhang C, Li Y, Pearce R, Bell EW, Zhang Y (2021) Folding non-homologous proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. Cell Rep Methods 1:100014. https://doi.org/10.1016/j.crmeth.2021.100014
Article
PubMed
PubMed Central
Google Scholar