{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T23:41:55Z","timestamp":1773013315744,"version":"3.50.1"},"reference-count":54,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T00:00:00Z","timestamp":1751500800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T00:00:00Z","timestamp":1751500800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,11]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>CCR5 is a G protein\u2013coupled receptor and a key therapeutic target for human immunodeficiency virus (HIV)\u2010mediated infections, including acquired immunodeficiency syndrome (AIDS). Studies have demonstrated the therapeutic potential of bioactive compounds from ethnomedicinal plants in inhibiting HIV pathogenesis. This study aimed to identify the molecular mechanisms underlying the therapeutic activity of ethnomedicinal phytochemicals against CCR5 through an in silico approach. Molecular docking analysis was conducted using Glide tool of Maestro v12.5. The protein\u2013ligand 3D interactions were modeled and evaluated by structural interaction fingerprinting (SIFt) analysis. ADMET properties of the ligands were assessed separately using SwissADME, pkCSM, and STopTox servers. The geometric parameters of the complexes were determined using density functional theory (DFT) computations. The validated docking protocol yielded a reliable re\u2010docking score of \u221210.464. Hydroxyl groups and benzene ring \u03c0\u2010stacking were identified as contributing to the stability of the complexes. Furthermore, Thr105, Glu283, and Cys178 were observed as key H\u2010bond\u2010accepting residues in phytochemicals against CCR5 receptors. Mol_22 is least toxic, followed by Mol_24 and Mol\u201031. DFT analysis of Mol\u201022 revealed its high dipole moments, lower energy gaps, and strong electrophilicity, which was further validated by molecular dynamics (MD) simulations. This study revealed that Mol_22 exhibits acceptable pharmacokinetic features as a potential therapeutic agent for CCR5 inhibition in HIV management.<\/jats:p>","DOI":"10.1002\/cbdv.202500980","type":"journal-article","created":{"date-parts":[[2025,7,3]],"date-time":"2025-07-03T15:10:43Z","timestamp":1751555443000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Evaluating\n                    <i>Allium lycaonicum<\/i>\n                    Phytochemicals as CCR5 Inhibitors for HIV Therapy: A Computational Study"],"prefix":"10.1002","volume":"22","author":[{"given":"Maha","family":"Munir","sequence":"first","affiliation":[{"name":"Centre for Applied Molecular Biology University of the Punjab  Lahore Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6289-5207","authenticated-orcid":false,"given":"Muhammad Umer","family":"Khan","sequence":"additional","affiliation":[{"name":"Institute of Molecular Biology and Biotechnology The University of Lahore  Lahore Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Adnan","family":"Shan","sequence":"additional","affiliation":[{"name":"Centre for Applied Molecular Biology University of the Punjab  Lahore Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohib Ullah","family":"Shah","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Bahauddin Zakariya University  Multan Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Raima","family":"Rehman","sequence":"additional","affiliation":[{"name":"Centre of Excellence in Molecular Biology University of the Punjab  Lahore Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chaudhry Ahmed","family":"Shabbir","sequence":"additional","affiliation":[{"name":"Faculty of Medical and Health Sciences The University of Adelaide  Adelaide South Australia Australia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hamad M.","family":"Alkhtani","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy King Saud University  Riyadh Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,7,3]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/9781119826781.ch5"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.it.2022.06.002"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.56499\/jppres21.1009_9.4.435"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms21207619"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2021.816515"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.3390\/microorganisms9020228"},{"key":"e_1_2_9_8_1","first-page":"2430","article-title":"The CRISPR\u2010Cas9 induced CCR5 \u039432 mutation as a potent gene therapy methodology for resistance to HIV\u20101 variant: a review","volume":"28","author":"Saifullah M.","year":"2024","journal-title":"European Review for Medical and Pharmacological Sciences"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.2174\/97898150506221220101"},{"key":"e_1_2_9_10_1","first-page":"1","article-title":"Floral diversity expedition in Ladakh: An insight into the exploration, distribution pattern, ethnobotanical, phytochemical studies and conservation strategies","volume":"26","author":"Sabir H.","year":"2023","journal-title":"Ethnobotany Research and Applications"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.21323\/2618-9771-2023-6-4-471-476"},{"key":"e_1_2_9_12_1","doi-asserted-by":"crossref","unstructured":"T.SuksawatandP.Panichayupakaranant \u201cHerbal Medicines for HIV Infection and AIDS \u201dHerbal Drugs for the Management of Infectious Diseases(2022):307\u2013340.","DOI":"10.1002\/9781119818779.ch11"},{"key":"e_1_2_9_13_1","doi-asserted-by":"crossref","unstructured":"R.Zainul V. 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