{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:52:59Z","timestamp":1787028779195,"version":"build-2736575974"},"reference-count":82,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,2,9]],"date-time":"2023-02-09T00:00:00Z","timestamp":1675900800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deanship of Scientific Research at Umm Al-Qura University","award":["22UQU4340012DSR01"],"award-info":[{"award-number":["22UQU4340012DSR01"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>Male infertility is significantly influenced by the plasma-protein sex hormone-binding globulin (SHBG). Male infertility, erectile dysfunction, prostate cancer, and several other male reproductive system diseases are all caused by reduced testosterone bioavailability due to its binding to SHBG. In this study, we have identified 345 phytochemicals from 200 literature reviews that potentially inhibit severe acute respiratory syndrome coronavirus 2. Only a few studies have been done using the SARS-CoV-2 inhibitors to identify the SHBG inhibitor, which is thought to be the main protein responsible for male infertility. In virtual-screening and molecular-docking experiments, cryptomisrine, dorsilurin E, and isoiguesterin were identified as potential SHBG inhibitors with binding affinities of \u22129.2, \u22129.0, and \u22128.8 kcal\/mol, respectively. They were also found to have higher binding affinities than the control drug anastrozole (\u22127.0 kcal\/mol). In addition to favorable pharmacological properties, these top three phytochemicals showed no adverse effects in pharmacokinetic evaluations. Several molecular dynamics simulation profiles\u2019 root-mean-square deviation, radius of gyration, root-mean-square fluctuation, hydrogen bonds, and solvent-accessible surface area supported the top three protein\u2013ligand complexes\u2019 better firmness and stability than the control drug throughout the 100 ns simulation period. These combinatorial drug-design approaches indicate that these three phytochemicals could be developed as potential drugs to treat male infertility.<\/jats:p>","DOI":"10.3390\/life13020476","type":"journal-article","created":{"date-parts":[[2023,2,9]],"date-time":"2023-02-09T02:32:07Z","timestamp":1675909927000},"page":"476","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Integrated Computational Approaches for Inhibiting Sex Hormone-Binding Globulin in Male Infertility by Screening Potent Phytochemicals"],"prefix":"10.3390","volume":"13","author":[{"given":"Suvro","family":"Biswas","sequence":"first","affiliation":[{"name":"Miocrobiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohasana Akter","family":"Mita","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shamima","family":"Afrose","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Robiul","family":"Hasan","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Tarikul","family":"Islam","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Ashiqur","family":"Rahman","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mst. Jasmin","family":"Ara","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Bakhtiar Abid","family":"Chowdhury","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Habibatun Naher","family":"Meem","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md.","family":"Mamunuzzaman","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tanvir","family":"Ahammad","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Istiaq Uddin","family":"Ashik","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2475-8292","authenticated-orcid":false,"given":"Munjed M.","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5991-6924","authenticated-orcid":false,"given":"Mohammad Tarique","family":"Imam","sequence":"additional","affiliation":[{"name":"Department of Clinical Pharmacy, College of Pharmacy, Prince Sattam Bin Abdul Aziz University, Al Kharj, Pin 11942, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Akbar","family":"Hossain","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, Faculty of Medicine in Al-Qunfudah, Umm Al-Qura University, Makkah 28814, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5610-4763","authenticated-orcid":false,"given":"Md. 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