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Therefore less studies have been recorded and fewer remedies given. Erectile dysfunction (ED) is one of the most commonly treated psychological disorders that leads to major distress, interpersonal limitation and reduces the quality of life and marriage. This study aimed to assess a plant\u2010derived molecule, yohimbine (Yoh; a \u03b2\u2010carboline indole alkaloid often used for ED treatment) and its potential binding phenomenon with haemoglobin (Hb). Successful binding of Yoh with Hb is evident from spectroscopic and molecular\u2010docking results. Yoh quenched the fluorescence of Hb efficiently through a static mode. The binding affinity was in the order of 10<jats:sup>5<\/jats:sup>\u2009M<jats:sup>\u22121<\/jats:sup> with 1:1 stoichiometry. Thermodynamic analyses concluded that the protein\u2013ligand association was spontaneous and was attributed to entropy\u2010driven exothermic binding. Nonpolyelectrolytic factor was the core, dominating factor. Structural aspects were deciphered through infrared spectroscopy and computational methods. The giant 3D\u2010protein moiety was significantly perturbed through drug binding. Hydrophobic forces and hydrogen bonding participation were stipulated by molecular modelling data. This study reveals the detailed interaction pattern and molecular mechanism of Hb\u2013Yoh binding, correlating the structure\u2013function relationship for the first time, and therefore holds enormous importance from the standpoint of rational and efficient drug design and development.<\/jats:p>","DOI":"10.1002\/bio.4327","type":"journal-article","created":{"date-parts":[[2022,7,11]],"date-time":"2022-07-11T09:49:07Z","timestamp":1657532947000},"page":"1532-1540","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Protein\u2010binding characteristics of yohimbine, a natural indole alkaloid\u2010based drug for erectile dysfunction"],"prefix":"10.1002","volume":"37","author":[{"given":"Vibeizonuo","family":"Rupreo","sequence":"first","affiliation":[{"name":"Department of Chemistry National Institute of Technology Nagaland  Chumukedima Nagaland India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Soching","family":"Luikham","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Nagaland  Chumukedima Nagaland India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1278-3431","authenticated-orcid":false,"given":"Jhimli","family":"Bhattacharyya","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology Nagaland  Chumukedima Nagaland India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,7,26]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11930-014-0023-9"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1177\/26318318211031104"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11934-019-0866-8"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0749-0690(02)00103-9"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.21037\/tau.2019.10.06"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsxm.2018.12.002"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1046\/j.1464-410x.1999.00142.x"},{"key":"e_1_2_8_9_1","first-page":"66","volume":"9","author":"Kumar H.","year":"2019","journal-title":"SJCC Manag. 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