{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T01:33:12Z","timestamp":1793151192631,"version":"4.5.0"},"reference-count":70,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,12]]},"DOI":"10.1016\/j.compbiolchem.2026.109339","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T15:21:17Z","timestamp":1787239277000},"page":"109339","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Pharmacophore-guided computational profiling of thiadiazole-based therapeutic addressing flap necrosis: Molecular simulation, DFT mapping, pharmacokinetic and kinetic evaluation"],"prefix":"10.1016","volume":"125","author":[{"given":"Shoaib","family":"Khan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-3517-8853","authenticated-orcid":false,"given":"Tayyiaba","family":"Iqbal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hassnain","family":"Sajjad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Masi A.","family":"Almalki","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Faez","family":"Alotaibi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khasan","family":"Kayumov","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Majdi","family":"Abid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Souhir","family":"Abid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sobhi M.","family":"Gomha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magdi E.A.","family":"Zaki","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib1","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1177\/17531934211051303","article-title":"Soft and tissue repair of the hand and digital reconstruction","volume":"47","author":"Adani","year":"2022","journal-title":"J. Hand Surg."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.chphi.2026.101001","article-title":"Design, synthesis and computational evaluation of 1, 2, 3-triazole-Schiff base hybrid as AKT1 inhibitor for breast cancer","author":"Afzal","year":"2026","journal-title":"Chem. Phys. Impact"},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib3","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1107\/S2052252516010514","article-title":"Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug","volume":"3","author":"Aggarwal","year":"2016","journal-title":"IUCrJ"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib4","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/s43094-023-00466-4","article-title":"Synthesis, biological activity of newly designed sulfonamide based indole derivative as anti-microbial agent","volume":"9","author":"Agrawal","year":"2023","journal-title":"Future J. Pharm. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib5","doi-asserted-by":"crossref","DOI":"10.3389\/fsurg.2026.1824889","article-title":"A translational mechanistic synthesis of ischemia\u2013reperfusion injury in experimental flap models toward free flap salvage","volume":"13","author":"Akdemir","year":"2026","journal-title":"Front. Surg."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib6","article-title":"Design, synthesis, biological evaluation and molecular docking study of thiadiazole-isatin hybrid analogues as potential anti-diabetic and anti-bacterial agents","volume":"11","author":"Aleid","year":"2024","journal-title":"Res. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.142088","article-title":"T. Synthesis, characterization, DFT, and in-Silico analysis of isoxazole-thiazolidinone hybrids: Reactivity and anticancer potential assessed through pharmacological network, molecular dynamics, molecular docking, and ADMET analysis","volume":"1336","author":"Altharawi","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib8","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1186\/s12967-024-04882-9","article-title":"Pharmacological and cell-based treatments to increase local skin flap viability in animal models","volume":"22","author":"Berry","year":"2024","journal-title":"J. Transl. Med."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib9","first-page":"644","article-title":"Skin grafting in the treatment of diabetic foot soft tissue defects","volume":"113","author":"Bordianu","year":"2018","journal-title":"Chir. (Bucur. )"},{"issue":"03","key":"10.1016\/j.compbiolchem.2026.109339_bib10","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1590\/S0102-86502014000300004","article-title":"Description of a new experimental model skin flap for studying skin viability in rats","volume":"29","author":"Camargo","year":"2014","journal-title":"Acta Cir. Bras."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib11","series-title":"Nitrogen-and Sulfur-Containing Heterocycles as Dual Anti-oxidant and Anti-cancer Agents","first-page":"1","author":"Carradori","year":"2020"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib12","doi-asserted-by":"crossref","DOI":"10.2174\/0115680266344588241127031534","article-title":"A Recent Progress in Biological Activities of 1, 3, 4-thiadiazole and its Derivatives: A Review","author":"Chandurwala","year":"2025","journal-title":"Curr. Top. Med. Chem."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib13","doi-asserted-by":"crossref","DOI":"10.1126\/sciadv.1501240","article-title":"Regulation of protein-ligand binding affinity by hydrogen bond pairing","volume":"2","author":"Chen","year":"2016","journal-title":"Sci. Adv."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib14","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2023.115706","article-title":"Design, synthesis, and bioactivity evaluation of novel amide\/sulfonamide derivatives as potential anti-inflammatory agents against acute lung injury and ulcerative colitis","volume":"259","author":"Chen","year":"2023","journal-title":"Eur. J. Med. Chem."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109339_bib15","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/j.amjsurg.2009.12.011","article-title":"Use of tumescent mastectomy technique as a risk factor for native breast skin flap necrosis following immediate breast reconstruction","volume":"201","author":"Chun","year":"2011","journal-title":"Am. J. Surg."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib16","doi-asserted-by":"crossref","first-page":"1339","DOI":"10.12669\/pjms.35.5.316","article-title":"Free flap transplantation on the repair of defects caused by oral and maxillofacial tumors resection","volume":"35","author":"Dai","year":"2019","journal-title":"Pak. J. Med. Sci."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109339_bib17","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1080\/13543776.2017.1272575","article-title":"Thiadiazole inhibitors: a patent review","volume":"27","author":"Dawood","year":"2017","journal-title":"Expert. Opin. Ther. Pat."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib18","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1002\/prot.22144","article-title":"Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide","volume":"74","author":"DiFiore","year":"2009","journal-title":"Pro. Struc. Funct. Bioinform."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib19","article-title":"F. M. Sulfonamides as anticancer agents: A brief review on sulfonamide derivatives as inhibitors of various proteins overexpressed in cancer","author":"Elsayad","year":"2024","journal-title":"Bioorg. Chem."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109339_bib20","doi-asserted-by":"crossref","first-page":"9459","DOI":"10.1007\/s10895-025-04232-y","article-title":"Carvacrol-derived 1, 2, 3-triazole hybrids: Synthesis, computational insights, and targeted inhibition of EGFR, BRAF V600E, and tubulin enzymes","volume":"35","author":"Enneiymy","year":"2025","journal-title":"J. Fluoresc."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib21","doi-asserted-by":"crossref","DOI":"10.25259\/AJC_1550_2025","article-title":"A. From a natural monoterpene to anticancer leads: Synthesis and integrated in vitro\u2013in silico investigation of (R)-carvone-based thiazolidinones","author":"Enneiymy","year":"2026","journal-title":"Arab. J. Chem."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109339_bib22","doi-asserted-by":"crossref","first-page":"1467","DOI":"10.1007\/s10895-025-04622-2","article-title":"Triazole\u2013schiff base hybrids as potential dual inhibitors of Bcl-2 and EGFR: Synthesis, characterization, and computational insights","volume":"36","author":"Enneiymy","year":"2026","journal-title":"J. Fluoresc."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.biopha.2021.112163","article-title":"Effect of memantine on the survival of an ischemic random skin flap and the underlying mechanism","volume":"143","author":"Fan","year":"2021","journal-title":"Biomed. Pharmacother."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109339_bib24","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1111\/wrr.12510","article-title":"Topical application of nitrosonifedipine, a novel radical scavenger, ameliorates ischemic skin flap necrosis in a mouse model","volume":"25","author":"Fukunaga","year":"2017","journal-title":"Wound Repair. Regen."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib25","author":"G\u00e1rtner","year":"1943","journal-title":"Action. Sulphonamides Light. Fluoresc. - Electron. -Microsc."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib26","doi-asserted-by":"crossref","first-page":"676","DOI":"10.1002\/cbic.200400017","article-title":"Halogenation of drugs enhances membrane binding and permeation","volume":"5","author":"Gerebtzoff","year":"2004","journal-title":"ChemBioChem"},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib27","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1016\/j.bjps.2006.07.004","article-title":"Effects of nitric oxide synthase inhibition on blood flow and survival in experimental skin flaps","volume":"60","author":"Gribbe","year":"2007","journal-title":"J. Plast. Reconstr. & aesthetic Surg."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.138671","article-title":"Discovering the anti-diabetic potential of thiosemicarbazone derivatives: In vitro \u03b1-glucosidase, \u03b1-amylase inhibitory activities with molecular docking and DFT investigations","volume":"1312","author":"Gul","year":"2024","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib29","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2020.128570","article-title":"Antiproliferative-antimicrobial properties and structural analysis of newly synthesized Schiff bases derived from some 1, 3, 4-thiadiazole compounds","author":"G\u00fcr","year":"2020","journal-title":"J. Mol. Struc. 1219"},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109339_bib30","article-title":"Eyelid reanimation with free platysma graft: Final stage of reconstruction after gunshot wound to face","volume":"10","author":"Hart","year":"2022","journal-title":"PRS GO"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib31","doi-asserted-by":"crossref","DOI":"10.1016\/j.intimp.2023.110027","article-title":"Thiadiazole\u2013A promising structure in design and development of anti-Alzheimer agents","volume":"118","author":"Hatami","year":"2023","journal-title":"Int. Immunopharmacol."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib32","doi-asserted-by":"crossref","DOI":"10.3389\/fbioe.2021.771066","article-title":"Notoginseng triterpenes inhibited autophagy in random flaps via the beclin-1\/VPS34\/LC3 signaling pathway to improve tissue survival","volume":"9","author":"Huang","year":"2021","journal-title":"Front. Bioeng. Biotechnol."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109339_bib33","doi-asserted-by":"crossref","first-page":"3768","DOI":"10.1080\/10406638.2021.1872654","article-title":"New hybrids of sulfonamide\/thiourea: synthesis, in silico study and antihypertensive evaluation","volume":"42","author":"Ismail","year":"2022","journal-title":"Polycycl. Aromat. Compd."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109339_bib34","doi-asserted-by":"crossref","first-page":"1631","DOI":"10.1038\/sj.bjp.0703944","article-title":"Inducible nitric oxide synthase (iNOS) activity promotes ischaemic skin flap survival","volume":"132","author":"Kane","year":"2001","journal-title":"Br. J. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib35","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2026.112124","article-title":"Enzyme kinetics-guided evaluation of thiazine hybrids targeting \u03b1-amylase and \u03b1-glucosidase with in vivo validation","author":"Khan","year":"2026","journal-title":"Chem. -Biol. Interact."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib36","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.142261","article-title":"A new synthetic approach for determination of thiadiazole clubbed sulfonamide as diabetic therapeutic with in silico modeling and kinetic study","volume":"1338","author":"Khan","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib37","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijbiomac.2025.148369","article-title":"Macromolecular scaffolds with nitrogen\u2013sulfur motifs: Dual \u03b1-glucosidase and urease inhibition with molecular docking and mechanistic evaluation","author":"Khan","year":"2025","journal-title":"Int. J. Biol. Macromol."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109339_bib38","doi-asserted-by":"crossref","first-page":"426","DOI":"10.4048\/jbc.2013.16.4.426","article-title":"Synergistic interactions with a high intraoperative expander fill volume increase the risk for mastectomy flap necrosis","volume":"16","author":"Khavanin","year":"2013","journal-title":"J. Breast Cancer"},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109339_bib39","doi-asserted-by":"crossref","first-page":"708","DOI":"10.1002\/micr.1920151008","article-title":"Nitric oxide synthase inhibitors improve skin flap survival in the rat","volume":"15","author":"Knox","year":"1994","journal-title":"Microsurgery"},{"issue":"14","key":"10.1016\/j.compbiolchem.2026.109339_bib40","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202400045","article-title":"Synthesis and Anti-Bacterial Evaluation of Novel Scaffolds Based on Bis-Thiazole or bis-1, 3, 4-Thiadiazole Linked to Thieno [2, 3-b] Thiophene as New Hybrid Molecules","volume":"9","author":"Laboud","year":"2024","journal-title":"ChemistrySelect"},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib41","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1039\/C3MD00278K","article-title":"Necrosulfonamide inhibits necroptosis by selectively targeting the mixed lineage kinase domain-like protein","volume":"5","author":"Liao","year":"2014","journal-title":"MedChemComm"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109339_bib42","doi-asserted-by":"crossref","first-page":"911","DOI":"10.3390\/biom15070911","article-title":"Targeting Programmed Cell Death in Flap Ischemia\/Reperfusion Injury","volume":"15","author":"Liu","year":"2025","journal-title":"Biomolecules"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109339_bib43","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1016\/S0007-1226(97)91296-0","article-title":"Nitric oxide synthase activity and endothelial ultrastructure in ischaemic skin-flaps","volume":"50","author":"Lundeberg","year":"1997","journal-title":"Br. J. Plast. Surg."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib44","article-title":"Chemically modified SDF-1\u03b1 mRNA promotes random flap survival by activating the SDF-1\u03b1\/CXCR4 axis in rats","volume":"9","author":"Luo","year":"2021","journal-title":"Front. Cell. Dev. Biol."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib45","doi-asserted-by":"crossref","first-page":"322","DOI":"10.3109\/2000656X.2014.884973","article-title":"Risk factors for mastectomy flap necrosis following immediate tissue expander breast reconstruction","volume":"48","author":"Mlodinow","year":"2014","journal-title":"JPHS"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109339_bib46","doi-asserted-by":"crossref","first-page":"1954","DOI":"10.1097\/00006534-200112000-00017","article-title":"Outcome comparison between free and pedicled TRAM flap breast reconstruction in the obese patient","volume":"108","author":"Moran","year":"2001","journal-title":"Plast. Reconstr. Surg."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109339_bib47","doi-asserted-by":"crossref","first-page":"670","DOI":"10.1080\/17415993.2021.1963441","article-title":"Synthetic and anti-cancer activity aspects of 1, 3, 4-thiadiazole containing bioactive molecules, A concise review","volume":"42","author":"Obakachi","year":"2021","journal-title":"J. Sulphur Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib48","doi-asserted-by":"crossref","first-page":"18676","DOI":"10.1038\/s41598-024-69159-z","article-title":"analysis of risk factors for flap necrosis in free flap reconstruction of postoperative tissue defects in oral and maxillofacial tumors","volume":"14","author":"Ouyang","year":"2024","journal-title":"Sci. Rep."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109339_bib49","doi-asserted-by":"crossref","first-page":"828","DOI":"10.1016\/j.ajem.2018.07.049","article-title":"Risk factors for necrosis of skin flap-like wounds after ED debridement and suture","volume":"37","author":"Qiu","year":"2019","journal-title":"AJEM"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib50","doi-asserted-by":"crossref","first-page":"141","DOI":"10.2147\/BCTT.S81712","article-title":"Mastectomy skin flap necrosis: challenges and solutions","author":"Robertson","year":"2017","journal-title":"BCTT"},{"issue":"17","key":"10.1016\/j.compbiolchem.2026.109339_bib51","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202200691","article-title":"Investigation of novel mucorales fungal inhibitors: synthesis, in-silico study and anti-fungal potency of novel class of coumarin-6-sulfonamides-thiazole and thiadiazole hybrids","volume":"7","author":"Sabt","year":"2022","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib52","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.143185","article-title":"A. Multifaceted analysis of novel trisubstituted imidazole chromen derivatives: Design, synthesis, characterization, molecular docking, and antimicrobial evaluation","volume":"1346","author":"Sadula","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib53","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.139919","article-title":"Experimental and computational profiling of novel bis-Schiff base derivatives bearing \u03b1-naphthalene moiety as potential tyrosinase inhibitors","volume":"1321","author":"Shah","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109339_bib54","doi-asserted-by":"crossref","first-page":"468","DOI":"10.1002\/micr.20060","article-title":"Ischemia\/reperfusion injury: a review in relation to free tissue transfers","volume":"24","author":"Siemionow","year":"2004","journal-title":"Microsurgery"},{"issue":"24","key":"10.1016\/j.compbiolchem.2026.109339_bib55","doi-asserted-by":"crossref","first-page":"6836","DOI":"10.1016\/j.bmcl.2007.10.024","article-title":"Structure\u2013activity relationship study of [1, 2, 3] thiadiazole necroptosis inhibitors","volume":"17","author":"Teng","year":"2007","journal-title":"Bioorg. & Med. Chem. Lett."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib56","first-page":"574","article-title":"Venous flow coupler in head and neck free flap reconstruction","volume":"164","author":"Troob","year":"2021","journal-title":"ORL-H. &N."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib57","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.140070","article-title":"Synthesis of novel thiazole derivatives containing 3-methylthiophene carbaldehyde as potent anti \u03b1-glucosidase agents: In vitro evaluation, molecular docking, dynamics, MM-GBSA, and DFT studies","volume":"1321","author":"Ullah","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109339_bib58","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202304601","article-title":"Investigating novel thiophene carbaldehyde based thiazole derivatives as potential hits for diabetic management: synthesis, in vitro and in silico approach","volume":"9","author":"Ullah","year":"2024","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib59","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1245\/s10434-015-4709-7","article-title":"Skin flap necrosis after mastectomy with reconstruction: a prospective study","volume":"23","author":"Van Zee","year":"2016","journal-title":"Ann. Surg. Oncol."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2021.113837","article-title":"Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation","volume":"226","author":"Wan","year":"2021","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib61","article-title":"Therapeutic potential of naringin in improving the survival rate of skin flap: a review","volume":"14","author":"Wang","year":"2023","journal-title":"Front. Pharmacol. C."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib62","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1007\/s11552-012-9423-3","article-title":"Expression of inducible nitric oxide synthase in muscle flaps treated with ischemic postconditioning","volume":"7","author":"Yang","year":"2012","journal-title":"Hand"},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109339_bib63","doi-asserted-by":"crossref","first-page":"1195","DOI":"10.1007\/s13304-023-01746-7","article-title":"Progress in the study of mechanisms and pathways related to the survival of random skin flaps","volume":"76","author":"Yin","year":"2024","journal-title":"Updates Surg."},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109339_bib64","doi-asserted-by":"crossref","first-page":"7185","DOI":"10.1021\/acs.cgd.9b01060","article-title":"Structural features of sulfamethizole and its cocrystals: beauty within","volume":"19","author":"Yuan","year":"2019","journal-title":"Cryst. Grow."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109339_bib65","doi-asserted-by":"crossref","first-page":"1875","DOI":"10.1007\/s00044-022-02948-1","article-title":"Potential effect of novel thiadiazole derivatives against radiation induced inflammation with low cardiovascular risk in rats","volume":"31","author":"Zaher","year":"2022","journal-title":"Med. Chem. Res."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib66","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1097\/00006534-199807000-00022","article-title":"Ischemic preconditioning improves the survival of skin and myocutaneous flaps in a rat model","volume":"102","author":"Zahir","year":"1998","journal-title":"Plast. Reconstr. Surg."},{"key":"10.1016\/j.compbiolchem.2026.109339_bib67","doi-asserted-by":"crossref","DOI":"10.1016\/j.rechem.2024.101671","article-title":"A combined in vitro and in silico approach of thiadiazole based Schiff base derivatives as multipotent inhibitor: Synthesis, spectral analysis, antidiabetic and antimicrobial activity","volume":"9","author":"Zahoor","year":"2024","journal-title":"Results Chem."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109339_bib68","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1002\/micr.20041","article-title":"Growth factors and flap survival","volume":"24","author":"Zhang","year":"2004","journal-title":"Microsurgery"},{"key":"10.1016\/j.compbiolchem.2026.109339_bib69","doi-asserted-by":"crossref","unstructured":"H. Zheng, F. Wen, C. Zhang, R. Luo, Z. Wu nd, Novel 1, 3, 4-Thiadiazole Derivatives: Synthesis, Antiviral Bioassay and Regulation the Photosynthetic Pathway of Tobacco against TMV Infection, Int. J. Mol. Sci. 24 (10), 8881.","DOI":"10.3390\/ijms24108881"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109339_bib70","article-title":"Effects of calcitriol on random skin flap survival in rats","volume":"6","author":"Zhou","year":"2016","journal-title":"Sci. Rep."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126004664?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126004664?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T00:48:42Z","timestamp":1793148522000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126004664"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,12]]},"references-count":70,"alternative-id":["S1476927126004664"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109339","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Pharmacophore-guided computational profiling of thiadiazole-based therapeutic addressing flap necrosis: Molecular simulation, DFT mapping, pharmacokinetic and kinetic evaluation","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109339","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109339"}}