{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T13:52:22Z","timestamp":1787752342925,"version":"build-2784847793"},"reference-count":105,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2021,5,6]],"date-time":"2021-05-06T00:00:00Z","timestamp":1620259200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Candida albicans, an opportunistic fungal pathogen, frequently colonizes immune-compromised patients and causes mild to severe systemic reactions. Only few antifungal drugs are currently in use for therapeutic treatment. However, evolution of a drug-resistant C. albicans fungal pathogen is of major concern in the treatment of patients, hence the clinical need for novel drug design and development. In this study, in vitro screening of novel putative pyrrolo[1,2-a]quinoline derivatives as the lead drug targets and in silico prediction of the binding potential of these lead molecules against C. albicans pathogenic proteins, such as secreted aspartic protease 3 (SAP3; 2H6T), surface protein \u03b2-glucanase (3N9K) and sterol 14-alpha demethylase (5TZ1), were carried out by molecular docking analyses. Further, biological activity-based QSAR and theoretical pharmacokinetic analysis were analyzed. Here, in vitro screening of novel analogue derivatives as drug targets against C. albicans showed inhibitory potential in the concentration of 0.4 \u00b5g for BQ-06, 07 and 08, 0.8 \u00b5g for BQ-01, 03, and 05, 1.6 \u00b5g for BQ-04 and 12.5 \u00b5g for BQ-02 in comparison to the standard antifungal drug fluconazole in the concentration of 30 \u00b5g. Further, in silico analysis of BQ-01, 03, 05 and 07 analogues docked on chimeric 2H6T, 3N9K and 5TZ1 revealed that these analogues show potential binding affinity, which is different from the therapeutic antifungal drug fluconazole. In addition, these molecules possess good drug-like properties based on the determination of conceptual Density Functional Theory (DFT)-based descriptors, QSAR and pharmacokinetics. Thus, the study offers significant insight into employing pyrrolo[1,2-a]quinoline analogues as novel antifungal agents against C. albicans that warrants further investigation.<\/jats:p>","DOI":"10.3390\/molecules26092722","type":"journal-article","created":{"date-parts":[[2021,5,6]],"date-time":"2021-05-06T11:10:27Z","timestamp":1620299427000},"page":"2722","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":37,"title":["Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2291-6477","authenticated-orcid":false,"given":"Vijayakumar","family":"Uppar","sequence":"first","affiliation":[{"name":"Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2475-7270","authenticated-orcid":false,"given":"Sandeep","family":"Chandrashekharappa","sequence":"additional","affiliation":[{"name":"Institute for Stem Cell Science and Regenerative Medicine, NCBS, TIFR, GKVK-Campus Bellary road, Bengaluru 560065, Karnataka, India"},{"name":"Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Raebareli, Lucknow (UP) 226002, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1886-139X","authenticated-orcid":false,"given":"Chandan","family":"Shivamallu","sequence":"additional","affiliation":[{"name":"Department of Biotechnology &amp; Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sushma","family":"P","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Raebareli, Lucknow (UP) 226002, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3914-3933","authenticated-orcid":false,"given":"Shiva Prasad","family":"Kollur","sequence":"additional","affiliation":[{"name":"Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru 570026, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8131-0315","authenticated-orcid":false,"given":"Joaqu\u00edn","family":"Ortega-Castro","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juan","family":"Frau","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4836-233X","authenticated-orcid":false,"given":"Norma","family":"Flores-Holgu\u00edn","sequence":"additional","affiliation":[{"name":"Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ\u00eda, Centro de Investigaci\u00f3n en Materiales Avanzados, Chihuahua, Chih 31136, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Atiyaparveen I.","family":"Basarikatti","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mallikarjun","family":"Chougala","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, JSS College of Arts, Commerce and Science (Autonomous), Mysore 570025, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mrudula","family":"Mohan M","sequence":"additional","affiliation":[{"name":"Department of Biotechnology &amp; Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Govindappa","family":"Banuprakash","sequence":"additional","affiliation":[{"name":"Department of Chemistry, SJB Institute of Technology, Bengaluru 560060, Kengeri, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Jayadev","sequence":"additional","affiliation":[{"name":"Department of Chemistry, SJB Institute of Technology, Bengaluru 560060, Kengeri, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0680-1549","authenticated-orcid":false,"given":"Katharigatta N.","family":"Venugopala","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa 31982, Saudi Arabia"},{"name":"Department of Biotechnology and Food Technology, Faculty of Applied Sciences, Durban University of Technology, Durban 4001, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Belakatte P.","family":"Nandeshwarappa","sequence":"additional","affiliation":[{"name":"Department of Studies in Chemistry, Shivagangothri, Davangere University, Davangere 577007, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ravindra","family":"Veerapur","sequence":"additional","affiliation":[{"name":"Department of Metallurgy and Materials Engineering, Malawi Institute of Technology, Malawi University of Science and Technology, P.O. Box-5916 Limbe, Malawi"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulaziz A.","family":"Al-Kheraif","sequence":"additional","affiliation":[{"name":"Dental Biomaterials Research Chair, Dental Health Department, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3664-7853","authenticated-orcid":false,"given":"Abdallah M.","family":"Elgorban","sequence":"additional","affiliation":[{"name":"Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asad","family":"Syed","sequence":"additional","affiliation":[{"name":"Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0048-6384","authenticated-orcid":false,"given":"Kiran K.","family":"Mudnakudu-Nagaraju","sequence":"additional","affiliation":[{"name":"Department of Biotechnology &amp; Bioinformatics, Faculty of Life Sciences, JSS Academy of Higher Education and Research, Mysore 570015, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Basavaraj","family":"Padmashali","sequence":"additional","affiliation":[{"name":"Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi 591156, Karnataka, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9583-4256","authenticated-orcid":false,"given":"Daniel","family":"Glossman-Mitnik","sequence":"additional","affiliation":[{"name":"Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ\u00eda, Centro de Investigaci\u00f3n en Materiales Avanzados, Chihuahua, Chih 31136, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,5,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1172","DOI":"10.1086\/378745","article-title":"Attributable mortality of nosocomial candidemia, revisited","volume":"37","author":"Gudlaugsson","year":"2003","journal-title":"Clin. 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