{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,1]],"date-time":"2025-10-01T18:11:04Z","timestamp":1759342264896,"version":"3.37.3"},"reference-count":0,"publisher":"Bentham Science Publishers Ltd.","issue":"4","funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology","doi-asserted-by":"publisher","award":["wos-a\/ls-179\/2017(c)"],"award-info":[{"award-number":["wos-a\/ls-179\/2017(c)"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CAD"],"published-print":{"date-parts":[[2021,9,21]]},"abstract":"<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>Plasmodium falciparum is the most dangerous and widespread diseasecausing\nspecies of malaria. Falcipain-2 (FP2) of Plasmodium falciparum, is a potential target for\nantimalarial chemotherapy since it is involved in an essential cellular function such as hemoglobin\ndegradation during the parasite\u2019s life cycle. However, despite their central role in the life cycle of\nthe parasite, no commercial drug targeting Falcipain-2 has been developed to date. Prior efforts to\ndevelop peptide-based drugs against Plasmodium have been futile due to their susceptibility to being\ndegraded by host enzymes.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>Here, we report computer-aided drug design of new nonpeptidic inhibitors against FP2,\nwhich are likely to be safe from degradation by host enzymes.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>We have virtually screened for the probable FP2 inhibitors from the PubChem database\nby submitting the well-equilibrated 3-D structure of FP2. Furthermore, virtual screenings and dockings\nwere carried out using PyRx and Discovery Studio.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>We found 15 top-ranking molecules with carbaldehyde pharmacophore having a good fit\nwith the target protein. Based on the C-Docker values, the top 4 hits (PubChem 44138738, Pub-\nChem 20983198, PubChem 20983081 and PubChem 28951461) for FP2 were identified. These\nfour hits have been observed to bound to the active cleft of the protein. Moreover, their complexes\nwere also found to be stable from the RMSD and Radius of Gyration analysis.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>The selected compounds 2-(benzylamino)-8-methylquinoline-3-carbaldehyde (Pub-\nChem44138738), 6-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-3-carbaldehyde (Pub-\nChem 20983198), 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-ethylquinoline-3-carbaldehyde(PubChem\n20983081)and 2-[benzyl(methyl)amino]quinoline-3-carbaldehyde (PubChem 28951461) may be\nthe starting point for further modification as a new type of nonpeptidic drug for malaria disease.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573409916666200701213526","type":"journal-article","created":{"date-parts":[[2020,7,2]],"date-time":"2020-07-02T05:00:15Z","timestamp":1593666015000},"page":"579-588","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Combined CADD and Virtual Screening to Identify Novel Nonpeptidic Falcipain-2 Inhibitors"],"prefix":"10.2174","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9400-8550","authenticated-orcid":true,"given":"Trisha","family":"Rajguru","sequence":"first","affiliation":[{"name":"Department of Life Sciences, Dibrugarh University, Dibrugarh, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dipshikha","family":"Bora","sequence":"additional","affiliation":[{"name":"Department of Agricultural Biotechnology, Assam Agricultural University, Jorhat, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mahendra Kumar","family":"Modi","sequence":"additional","affiliation":[{"name":"Department of Agricultural Biotechnology, Assam Agricultural University, Jorhat, Assam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","container-title":["Current Computer-Aided Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/eurekaselect.com\/article\/download\/183377","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.eurekaselect.com\/183377\/article","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/eurekaselect.com\/article\/download\/183377","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,24]],"date-time":"2021-09-24T11:35:58Z","timestamp":1632483358000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.eurekaselect.com\/183377\/article"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,9,21]]},"references-count":0,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2021,9,21]]}},"alternative-id":["LiveAll1"],"URL":"https:\/\/doi.org\/10.2174\/1573409916666200701213526","relation":{},"ISSN":["1573-4099"],"issn-type":[{"type":"print","value":"1573-4099"}],"subject":[],"published":{"date-parts":[[2021,9,21]]},"assertion":[{"value":"Peer Reviewed","order":0,"name":"review_status","label":"Review Status","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review Process","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Checked with iThenticate","order":0,"name":"screening_status","label":"Screening Status","group":{"name":"plagiarism_screening","label":"Plagiarism Screening"}},{"value":"2020-03-16","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-05-25","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-06-09","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-09-21","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}