{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,28]],"date-time":"2026-01-28T12:45:26Z","timestamp":1769604326974,"version":"3.49.0"},"reference-count":29,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2022,12,21]],"date-time":"2022-12-21T00:00:00Z","timestamp":1671580800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Bioengineering"],"abstract":"<jats:p>The unexpected appearance of the monkeypox virus and the extensive geographic dispersal of cases have prompted researchers to concentrate on potential therapeutic approaches. In addition to its vaccine build techniques, there should be some multiple integrated antiviral active compounds because of the MPV (monkeypox virus) outbreak in 2022. This study offers a computational engineering-based de novo drug discovery mediated by random antiviral active compounds that were screened against the virulent protein MPXVgp169, as one of the key players directing the pathogenesis of the virus. The screening of these candidates was supported by the use of 72 antiviral active compounds. The top candidate with the lowest binding affinity was selected for the engineering of chains or atoms. Literature assisted to identify toxic chains or atoms that were impeding the stability and effectiveness of antiviral compounds to modify them for enhanced efficacy. With a binding affinity of \u22129.4 Kcal\/mol after chain, the lipophilicity of 0.41, the water solubility of 2.51 as soluble, and synthetic accessibility of 6.6, chain-engineered dolutegravir was one of the best active compounds, as proved by the computational engineering analysis. This study will revolutionize the era of drug engineering as a potential therapeutic strategy for monkeypox infection.<\/jats:p>","DOI":"10.3390\/bioengineering10010011","type":"journal-article","created":{"date-parts":[[2022,12,21]],"date-time":"2022-12-21T06:11:24Z","timestamp":1671603084000},"page":"11","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Chain-Engineering-Based De Novo Drug Design against MPXVgp169 Virulent Protein of Monkeypox Virus: A Molecular Modification Approach"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4333-8226","authenticated-orcid":false,"given":"Muhammad","family":"Naveed","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Faculty of Science & Technology, University of Central Punjab, Lahore 54590, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7912-3983","authenticated-orcid":false,"given":"Muhammad Aqib","family":"Shabbir","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science & Technology, University of Central Punjab, Lahore 54590, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Noor-ul","family":"Ain","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science & Technology, University of Central Punjab, Lahore 54590, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Khushbakht","family":"Javed","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science & Technology, University of Central Punjab, Lahore 54590, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2508-6210","authenticated-orcid":false,"given":"Sarmad","family":"Mahmood","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Faculty of Science & Technology, University of Central Punjab, Lahore 54590, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0905-8076","authenticated-orcid":false,"given":"Tariq","family":"Aziz","sequence":"additional","affiliation":[{"name":"School of Food & Biological Engineering, Jiangsu University, Zhenjiang 212013, China"},{"name":"Institute of Basic Medical Sciences, Khyber Medical University, Peshawar 25120, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9274-2620","authenticated-orcid":false,"given":"Ayaz Ali","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, University of Malakand, Chakdara 18800, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ghulam","family":"Nabi","sequence":"additional","affiliation":[{"name":"Institute of Nature Conservation, Polish Academy of Sciences, 31-120 Krakow, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6565-1777","authenticated-orcid":false,"given":"Muhammad","family":"Shahzad","sequence":"additional","affiliation":[{"name":"Institute of Basic Medical Sciences, Khyber Medical University, Peshawar 25120, Pakistan"},{"name":"School of Biological Sciences, Health and Life Sciences Building, University of Reading, Reading RG6 6AX, UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mousa Essa","family":"Alharbi","sequence":"additional","affiliation":[{"name":"Ministry of Health, Kingdom of Saudi Arabia, Riyadh 11525, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Metab","family":"Alharbi","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdulrahman","family":"Alshammari","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Adalja, A., and Inglesby, T. A novel international monkeypox outbreak, American College of Physicians. Ann. Intern. Med., 2022.","DOI":"10.7326\/M22-1581"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1038\/s41579-022-00776-z","article-title":"Monkeypox virus: A neglected zoonotic pathogen spreads globally","volume":"20","author":"Alakunle","year":"2022","journal-title":"Nat. Rev. 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