{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T08:34:04Z","timestamp":1778747644186,"version":"3.51.4"},"reference-count":52,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2022,11,30]],"date-time":"2022-11-30T00:00:00Z","timestamp":1669766400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["BioTech"],"abstract":"<jats:p>Falcipain-2 (FP-2) is one of the main haemoglobinase of P. falciparum which is an important molecular target for the treatment of malaria. In this study, we have screened alkaloids to identify potential inhibitors against FP-2 since alkaloids possess great potential as anti-malarial agents. A total of 340 alkaloids were considered for the study using a series of computational pipelines. Initially, pharmacokinetics and toxicity risk assessment parameters were applied to screen compounds. Subsequently, molecular docking algorithms were utilised to understand the binding efficiency of alkaloids against FP-2. Further, oral toxicity prediction was done using the pkCSM tool, and 3D pharmacophore features were analysed using the PharmaGist server. Finally, MD simulation was performed for Artemisinin and the top 3 drug candidates (Noscapine, Reticuline, Aclidinium) based on docking scores to understand the functional impact of the complexes, followed by a binding site interaction residues study. Overall analysis suggests that Noscapine conceded good pharmacokinetics and oral bioavailability properties. Also, it showed better binding efficiency with FP-2 when compared to Artemisinin. Interestingly, structure alignment analysis with artemisinin revealed that Noscapine, Reticuline, and Aclidinium might possess similar biological action. Molecular dynamics and free energy calculations revealed that Noscapine could be a potent antimalarial agent targeting FP-2 that can be used for the treatment of malaria and need to be studied experimentally in the future.<\/jats:p>","DOI":"10.3390\/biotech11040054","type":"journal-article","created":{"date-parts":[[2022,11,30]],"date-time":"2022-11-30T09:18:36Z","timestamp":1669799916000},"page":"54","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Identification of Potential Antimalarial Drug Candidates Targeting Falcipain-2 Protein of Malaria Parasite\u2014A Computational Strategy"],"prefix":"10.3390","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0296-8296","authenticated-orcid":false,"given":"Shrikant","family":"Nema","sequence":"first","affiliation":[{"name":"Division of Vector-Borne Diseases, ICMR-National Institute of Research in Tribal Health, Jabalpur 482 003, Madhya Pradesh, India"},{"name":"School of Biotechnology, Rajiv Gandhi Proudyogiki Vishwavidyalaya (State Technological University of Madhya Pradesh), Bhopal 462 023, Madhya Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kanika","family":"Verma","sequence":"additional","affiliation":[{"name":"Division of Vector-Borne Diseases, ICMR-National Institute of Research in Tribal Health, Jabalpur 482 003, Madhya Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ashutosh","family":"Mani","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Motilal Nehru National Institute of Technology, Allahabad 211 004, Uttar Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Neha Shree","family":"Maurya","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Motilal Nehru National Institute of Technology, Allahabad 211 004, Uttar Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Archana","family":"Tiwari","sequence":"additional","affiliation":[{"name":"School of Biotechnology, Rajiv Gandhi Proudyogiki Vishwavidyalaya (State Technological University of Madhya Pradesh), Bhopal 462 023, Madhya Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Praveen Kumar","family":"Bharti","sequence":"additional","affiliation":[{"name":"Division of Vector-Borne Diseases, ICMR-National Institute of Research in Tribal Health, Jabalpur 482 003, Madhya Pradesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,30]]},"reference":[{"key":"ref_1","unstructured":"(2021, December 30). 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