{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T17:41:45Z","timestamp":1791999705201,"version":"4.4.0"},"reference-count":71,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100013010","name":"Universit\u00e9 Mohammed V de Rabat","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100013010","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003007","name":"Ministry of Scientific Research, Egypt","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003007","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005307","name":"Direction G\u00e9n\u00e9rale de la Recherche Scientifique et du D\u00e9veloppement Technologique","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005307","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021819","name":"Universit\u00e9 Sidi Mohamed Ben Abdellah","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100021819","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Structure"],"published-print":{"date-parts":[[2022,11]]},"DOI":"10.1016\/j.molstruc.2022.133605","type":"journal-article","created":{"date-parts":[[2022,6,28]],"date-time":"2022-06-28T05:39:26Z","timestamp":1656394766000},"page":"133605","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":47,"special_numbering":"C","title":["Crystallographic study, biological assessment and POM\/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial\/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity"],"prefix":"10.1016","volume":"1267","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9400-2183","authenticated-orcid":false,"given":"Mohammed","family":"Chalkha","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asmae","family":"Nakkabi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5633-6203","authenticated-orcid":false,"given":"Taibi Ben","family":"Hadda","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Malika","family":"Berredjem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelfattah El","family":"Moussaoui","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0732-6524","authenticated-orcid":false,"given":"Mohamed","family":"Bakhouch","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2655-0230","authenticated-orcid":false,"given":"Mohamed","family":"Saadi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lahcen El","family":"Ammari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Faisal A.","family":"Almalki","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8502-6239","authenticated-orcid":false,"given":"Hamid","family":"Laaroussi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Violeta","family":"Jevtovic","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed El","family":"Yazidi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.molstruc.2022.133605_bib0001","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1371\/journal.ppat.1003467","article-title":"Emerging Infectious Diseases: Threats to Human Health and Global Stability","volume":"9","author":"Morens","year":"2013","journal-title":"PLoS Pathog"},{"key":"10.1016\/j.molstruc.2022.133605_bib0002","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1038\/nature05775","article-title":"Origins of major human infectious diseases","volume":"447","author":"Wolfe","year":"2007","journal-title":"Nature"},{"key":"10.1016\/j.molstruc.2022.133605_bib0003","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1128\/MMBR.00016-10","article-title":"Origins and evolution of antibiotic resistance","volume":"74","author":"Davies","year":"2010","journal-title":"Microbiol. Mol. Biol. Rev."},{"key":"10.1016\/j.molstruc.2022.133605_bib0004","doi-asserted-by":"crossref","first-page":"i3","DOI":"10.1093\/jac\/dkp256","article-title":"The changing epidemiology of resistance","volume":"64","author":"Hawkey","year":"2009","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.molstruc.2022.133605_bib0005","doi-asserted-by":"crossref","first-page":"1495","DOI":"10.1016\/S0531-5565(01)00135-8","article-title":"Oxidative modifacation of proteins during aging","volume":"36","author":"Levine","year":"2001","journal-title":"Exp. Gerontol."},{"key":"10.1016\/j.molstruc.2022.133605_bib0006","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1159\/000097865","article-title":"Oxidative Modification of Proteins: Age-Related Changes","volume":"53","author":"Chakravarti","year":"2007","journal-title":"Gerontology"},{"key":"10.1016\/j.molstruc.2022.133605_bib0007","doi-asserted-by":"crossref","first-page":"840","DOI":"10.1161\/01.RES.87.10.840","article-title":"Endothelial dysfunction in cardiovascular diseases: The role of oxidant stress","volume":"87","author":"Cai","year":"2000","journal-title":"Circ. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0008","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/j.biocel.2006.07.001","article-title":"Free radicals and antioxidants in normal physiological functions and human disease","volume":"39","author":"Valko","year":"2007","journal-title":"Int. J. Biochem. Cell Biol."},{"key":"10.1016\/j.molstruc.2022.133605_bib0009","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1016\/j.ejphar.2011.02.021","article-title":"Leptin potentiates the anti-obesity effects of rimonabant","volume":"658","author":"Boustany-Kari","year":"2011","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.molstruc.2022.133605_bib0010","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0166-3542(89)90017-X","article-title":"Comparison of the anti-respiratory syncytial virus activity and toxicity of papaverine hydrochloride and pyrazofurin in vitro and in vivo","volume":"11","author":"Wyde","year":"1989","journal-title":"Antiviral Res"},{"key":"10.1016\/j.molstruc.2022.133605_bib0011","doi-asserted-by":"crossref","first-page":"4437","DOI":"10.1007\/s11164-018-3396-y","article-title":"Benzene sulfonamide pyrazole thio-oxadiazole hybrid as potential antimicrobial and antitubercular agents","volume":"44","author":"Shingare","year":"2018","journal-title":"Res. Chem. Intermed."},{"key":"10.1016\/j.molstruc.2022.133605_bib0012","doi-asserted-by":"crossref","first-page":"541","DOI":"10.1080\/13543776.2018.1487400","article-title":"Sulfonamide Inhibitors: a Patent Review 2013- Present","volume":"28","author":"Gul\u00e7in","year":"2018","journal-title":"Expert Opin. Ther. Pat."},{"key":"10.1016\/j.molstruc.2022.133605_bib0013","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1007\/s12088-017-0689-6","article-title":"Synthesis, Antimicrobial and Antioxidant Activity of Pyrazole Based Sulfonamide Derivatives","volume":"58","author":"Badgujar","year":"2017","journal-title":"Indian J. Microbiol."},{"key":"10.1016\/j.molstruc.2022.133605_bib0014","doi-asserted-by":"crossref","first-page":"832","DOI":"10.3390\/molecules18010832","article-title":"Synthesis and Antibacterial Evaluation of Novel Heterocyclic Compounds Containing a Sulfonamido Moiety","volume":"18","author":"Azab","year":"2013","journal-title":"Molecules"},{"key":"10.1016\/j.molstruc.2022.133605_bib0015","doi-asserted-by":"crossref","first-page":"482","DOI":"10.1016\/j.ejmech.2014.02.033","article-title":"Celecoxib analogs bearing benzofuran moiety as cyclooxygenase-2 inhibitors: Design, synthesis and evaluation as potential anti-inflammatory agents","volume":"76","author":"Hassan","year":"2014","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0016","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1007\/s002280100268","article-title":"Relative contributions of CYP2C9 and 2C19 to phenytoin 4-hydroxylation in vitro: Inhibition by sulfaphenazole, omeprazole, and ticlopidine","volume":"57","author":"Giancarlo","year":"2001","journal-title":"Eur. J. Clin. Pharmacol."},{"key":"10.1016\/j.molstruc.2022.133605_bib0017","doi-asserted-by":"crossref","first-page":"6611","DOI":"10.1016\/j.bmcl.2012.08.118","article-title":"Synthesis, anti-inflammatory and antimicrobial evaluation of novel 1-acetyl-3,5-diaryl-4,5-dihydro (1H) pyrazole derivatives bearing urea, thiourea and sulfonamide moieties","volume":"22","author":"Keche","year":"2012","journal-title":"Bioorganic Med. Chem. Lett."},{"key":"10.1016\/j.molstruc.2022.133605_bib0018","doi-asserted-by":"crossref","first-page":"1425","DOI":"10.1016\/j.ejmech.2011.01.060","article-title":"Synthesis and biological evaluation of some 4-functionalized-pyrazoles as antimicrobial agents","volume":"46","author":"Sharma","year":"2011","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0019","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2020.112066","article-title":"Design, synthesis and biological evaluation of novel pyrazole sulfonamide derivatives as dual COX-2\/5-LOX inhibitors","volume":"189","author":"Gedawy","year":"2020","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0020","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2019.103222","article-title":"Synthesis, biological evaluation and in silico modelling studies of 1,3,5-trisubstituted pyrazoles carrying benzenesulfonamide as potential anticancer agents and selective cancer-associated hCA IX isoenzyme inhibitors","volume":"92","author":"Yamali","year":"2019","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0021","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2021.113351","article-title":"Comprehensive study on potent and selective carbonic anhydrase inhibitors: Synthesis, bioactivities and molecular modelling studies of 4-(3-(2-arylidenehydrazine-1-carbonyl)-5-(thiophen-2-yl)-1H-pyrazole-1-yl) benzenesulfonamides","volume":"217","author":"Yamali","year":"2021","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0022","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1124\/pr.112.007336","article-title":"Computational Methods in Drug Discovery","volume":"66","author":"Sliwoski","year":"2014","journal-title":"Pharmacol. Rev."},{"key":"10.1016\/j.molstruc.2022.133605_bib0023","doi-asserted-by":"crossref","first-page":"32","DOI":"10.25135\/acg.bmcr.23.20.08.1773","article-title":"New molecule design with in-silico methods for Covid-19 treatment","volume":"2","author":"Alag\u00f6z","year":"2020","journal-title":"Bioorganic Med. Chem. Reports."},{"key":"10.1016\/j.molstruc.2022.133605_bib0024","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1007\/s11030-020-10130-1","article-title":"Identification of potential Mpro inhibitors for the treatment of COVID\u201119 by using systematic virtual screening approach","volume":"25","author":"Kanhed","year":"2021","journal-title":"Mol. Divers."},{"key":"10.1016\/j.molstruc.2022.133605_bib0025","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.130665","article-title":"Design and Synthesis of Pyrazolone-based Compounds as Potent Blockers of SARS-CoV-2 Viral Entry into the Host Cells","author":"Obakachi","year":"2021","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0026","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2020.104315","article-title":"Role of heterocyclic compounds in SARS and SARS CoV-2 pandemic","volume":"104","author":"Negi","year":"2020","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0027","first-page":"121","article-title":"Synthesis and in silico studies of novel pyrazole-based anti-MERS-CoV agents","volume":"5","author":"Elewa","year":"2021","journal-title":"Rec. Pharm. Biomed. Sci."},{"key":"10.1016\/j.molstruc.2022.133605_bib0028","doi-asserted-by":"crossref","first-page":"912","DOI":"10.1007\/s00044-010-9420-4","article-title":"Synthesis , anti-HSV-1, and cytotoxic activities of some new pyrazole- and isoxazole-based heterocycles","volume":"20","author":"Dawood","year":"2011","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0029","doi-asserted-by":"crossref","first-page":"925","DOI":"10.2174\/0929867033457647","article-title":"Anticancer and Antiviral Sulfonamides","volume":"10","author":"Scozzafava","year":"2003","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0030","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1007\/s12039-020-01792-3","article-title":"Design, synthesis and characterization of functionalized pyrazole derivatives bearing amide and sulfonamide moieties from aza-aurones","volume":"132","author":"Chalkha","year":"2020","journal-title":"J. Chem. Sci."},{"key":"10.1016\/j.molstruc.2022.133605_bib0031","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131818","article-title":"Crystallographic study, biological evaluation and DFT\/POM\/Docking analyses of pyrazole linked amide conjugates: Identification of antimicrobial and antitumor pharmacophore sites","volume":"1252","author":"Chalkha","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0032","article-title":"(1 S ,3 R ,8 R ,9 S ,10 R )-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0 1,3 ]dodecan-9-yl 4-methylbenzene-1-sulfonate","volume":"1","author":"Benharref","year":"2016","journal-title":"IUCrData"},{"key":"10.1016\/j.molstruc.2022.133605_bib0033","doi-asserted-by":"crossref","first-page":"o307","DOI":"10.1107\/S1600536814003183","article-title":"Ethyl 3-[7-(N-acetyl-4-methoxybenzenesulfonamido)-3-chloro-2H-indazol-2-yl] -propionate","volume":"70","author":"Kouakou","year":"2014","journal-title":"Acta Crystallogr. Sect. E Struct. Reports Online."},{"key":"10.1016\/j.molstruc.2022.133605_bib0034","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2020.128005","article-title":"Molecular spectroscopic assembly of 3-(4-chlorophenyl)-5-[4-(propane-2-yl) phenyl] 4, 5-dihydro-1H pyrazole-1-carbothioamide, antimicrobial potential and molecular docking analysis","volume":"1210","author":"Sivakumar","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0035","doi-asserted-by":"crossref","first-page":"S2685","DOI":"10.1016\/j.arabjc.2013.10.012","article-title":"Functionalized 3-(benzofuran-2-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole scaffolds: A new class of antimicrobials and antioxidants","volume":"10","author":"Rangaswamy","year":"2017","journal-title":"Arab. J. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0036","doi-asserted-by":"crossref","first-page":"e02233","DOI":"10.1016\/j.heliyon.2019.e02233","article-title":"Synthesis of novel Schiff bases using 2-Amino-5-(3-fluoro-4-methoxyphenyl)thiophene-3-carbonitrile and 1,3-Disubstituted pyrazole-4-carboxaldehydes derivatives and their antimicrobial activity","volume":"5","author":"Puthran","year":"2019","journal-title":"Heliyon"},{"key":"10.1016\/j.molstruc.2022.133605_bib0037","doi-asserted-by":"crossref","first-page":"10468","DOI":"10.3390\/molecules200610468","article-title":"Synthesis, characterization, antimicrobial screening and free-radical scavenging activity of some novel substituted pyrazoles","volume":"20","author":"Hamada","year":"2015","journal-title":"Molecules"},{"key":"10.1016\/j.molstruc.2022.133605_bib0038","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1080\/14756366.2020.1742116","article-title":"Design, synthesis, molecular modelling and biological evaluation of novel 3-(2-naphthyl)-1-phenyl-1H-pyrazole derivatives as potent antioxidants and 15-Lipoxygenase inhibitors","volume":"35","author":"Ali","year":"2020","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0039","doi-asserted-by":"crossref","first-page":"3950","DOI":"10.1016\/j.bmcl.2016.07.006","article-title":"Pterin\u2013sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents","volume":"26","author":"Zhao","year":"2016","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.molstruc.2022.133605_bib0040","article-title":"Synthesis and antimicrobial activity evaluation of some new 7-substituted quinolin-8-ol derivatives: POM analyses, docking, and identification of antibacterial pharmacophore sites","volume":"31","author":"El Faydy","year":"2021","journal-title":"Chem. Data Collect."},{"key":"10.1016\/j.molstruc.2022.133605_bib0041","first-page":"5533","article-title":"Synthesis, Characterization, Biocomputational Modeling and Antibacterial Study of Novel Pyran Based on 8-Hydroxyquinoline, Arab","volume":"46","author":"Rbaa","year":"2021","journal-title":"J. Sci. Eng."},{"key":"10.1016\/j.molstruc.2022.133605_bib0042","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2020.104480","article-title":"Synthesis, biological activity and POM\/DFT\/docking analyses of annulated pyrano[2,3-d]pyrimidine derivatives: Identification of antibacterial and antitumor pharmacophore sites","volume":"106","author":"Bhat","year":"2021","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0043","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.molstruc.2020.128423","article-title":"Novel N-sulfonylphthalimides: Efficient synthesis, X-ray characterization, spectral investigations, POM analyses, DFT computations and antibacterial activity","volume":"1217","author":"Grib","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0044","doi-asserted-by":"crossref","first-page":"e02689","DOI":"10.1016\/j.heliyon.2019.e02689","article-title":"Synthesis, antibacterial properties and bioinformatics computational analyses of novel 8-hydroxyquinoline derivatives","volume":"5","author":"Rbaa","year":"2019","journal-title":"Heliyon"},{"key":"10.1016\/j.molstruc.2022.133605_bib0045","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2019.127625","article-title":"Synthesis, characterization, X-Ray crystal study and bioctivities of pyrazole derivatives: Identification of antitumor, antifungal and antibacterial pharmacophore sites","volume":"1205","author":"Titi","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0046","article-title":"Synthesis of new heterocyclic systems oxazino derivatives of 8-Hydroxyquinoline: Drug design and POM analyses of substituent effects on their potential antibacterial properties","volume":"24","author":"Rbaa","year":"2019","journal-title":"Chem. Data Collect."},{"key":"10.1016\/j.molstruc.2022.133605_bib0047","doi-asserted-by":"crossref","first-page":"15610","DOI":"10.1039\/C8NJ02081G","article-title":"Antibacterial activity of synthetic pyrido[2,3-d]pyrimidines armed with nitrile groups: POM analysis and identification of pharmacophore sites of nitriles as important pro-drugs","volume":"42","author":"Dongre","year":"2018","journal-title":"New J. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0048","doi-asserted-by":"crossref","first-page":"11741","DOI":"10.3390\/molecules190811741","article-title":"New eco-friendly 1-alkyl-3-(4-phenoxybutyl) imidazolium-based ionic liquids derivatives: A green ultrasound-assisted synthesis, characterization, antibacterial activity and POM analyses","volume":"19","author":"Messali","year":"2014","journal-title":"Molecules"},{"key":"10.1016\/j.molstruc.2022.133605_bib0049","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1080\/10426507.2013.855763","article-title":"Impact of Geometric Parameters, Charge, and Lipophilicity on Bioactivity of Armed Quinoxaline, Benzothiaole, and Benzothiazine\u00a0: POM Analyses of Antibacterial and Antifungal Activity, Phosphorus , Sulfur","volume":"189","author":"Ben Hadda","year":"2014","journal-title":"Silicon Relat. Elem"},{"key":"10.1016\/j.molstruc.2022.133605_bib0050","doi-asserted-by":"crossref","first-page":"8055","DOI":"10.1007\/s11164-016-2578-8","article-title":"How to improve antifungal bioactivity: POM and DFT study of some chiral amides derivatives of diacetyl-L-tartaric acid and amines","volume":"42","author":"Mabkhot","year":"2016","journal-title":"Res. Chem. Intermed."},{"key":"10.1016\/j.molstruc.2022.133605_bib0051","doi-asserted-by":"crossref","first-page":"2679","DOI":"10.1007\/s00044-015-1326-8","article-title":"Antimicrobial\/antioxidant activity and POM analyses of novel 7-o-\u03b2-D-glucopyranosyloxy-3-(4,5-disubstituted imidazol-2-yl)-4H-chromen-4-ones","volume":"24","author":"Hatzade","year":"2015","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0052","doi-asserted-by":"crossref","first-page":"1824","DOI":"10.3390\/molecules20021824","article-title":"Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno[2,3-b]thiophenes and related congeners","volume":"20","author":"Mabkhot","year":"2015","journal-title":"Molecules"},{"key":"10.1016\/j.molstruc.2022.133605_bib0053","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1016\/j.molstruc.2019.07.053","article-title":"Synthesis, DFT and POM analyses of cytotoxicity activity of \u03b1-amidophosphonates derivatives: Identification of potential antiviral O,O-pharmacophore site","volume":"1197","author":"Rachedi","year":"2019","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0054","first-page":"1","article-title":"How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking\/DFT\/POM structural analysis","volume":"0","author":"Ben Hadda","year":"2021","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.molstruc.2022.133605_bib0055","first-page":"34","article-title":"Synthesis of new \u03b2-lactams bearing the biologically important morpholine ring and POM analyses of their antimicrobial and antimalarial activities","volume":"18","author":"Jarrahpour","year":"2019","journal-title":"Iran. J. Pharm. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0056","doi-asserted-by":"crossref","first-page":"1196","DOI":"10.1007\/s00044-014-1197-4","article-title":"Metronidazole derivatives as a new class of antiparasitic agents: synthesis, prediction of biological activity, and molecular properties","volume":"24","author":"Alawadi","year":"2014","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0057","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1007\/s00044-012-0010-5","article-title":"Molecular drug design, synthesis and pharmacophore site identification of spiroheterocyclic compounds: Trypanosoma crusi inhibiting studies","volume":"22","author":"Ben Hadda","year":"2013","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.molstruc.2022.133605_bib0058","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131886","article-title":"Antitumor activity, X-Ray crystallography, in silico study of some-sulfamido-phosphonates. Identification of pharmacophore sites","volume":"1250","author":"Berredjem","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.molstruc.2022.133605_bib0059","doi-asserted-by":"crossref","first-page":"1258","DOI":"10.1134\/S1070428020070210","article-title":"Structure Determination and Quantum Chemical Analysis of 1,3-Dipolar Cycloaddition of Nitrile Imines and New Dipolarophiles and POM Analyses of the Products as Potential Breast Cancer Inhibitors","volume":"56","author":"Farghaly","year":"2020","journal-title":"Russ. J. Org. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0060","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2020.103850","article-title":"DFT calculations and POM analyses of cytotoxicity of some flavonoids from aerial parts of Cupressus sempervirens: Docking and identification of pharmacophore sites","volume":"100","author":"Elsharkawy","year":"2020","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0061","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.biopha.2017.06.015","article-title":"Antihypertensive and vasodilator effects of methanolic extract of Inula viscosa: Biological evaluation and POM analysis of cynarin, chlorogenic acid as potential hypertensive","volume":"93","author":"Hakkou","year":"2017","journal-title":"Biomed. Pharmacother."},{"key":"10.1016\/j.molstruc.2022.133605_bib0062","doi-asserted-by":"crossref","first-page":"6715","DOI":"10.1016\/j.bmc.2014.08.014","article-title":"Substituted thieno[2,3-b]thiophenes and related congeners: Synthesis, \u03b2-glucuronidase inhibition activity, crystal structure, and POM analyses","volume":"22","author":"Mabkhot","year":"2014","journal-title":"Bioorganic Med. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0063","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2021.105587","article-title":"In vitro potential antiviral SARS-CoV-19- activity of natural product thymohydroquinone and dithymoquinone from Nigella sativa","volume":"120","author":"Esharkawy","year":"2022","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0064","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2019.103337","article-title":"Antibacterial, antifungal and antioxidant activity of total polyphenols of Withania frutescens.L","volume":"93","author":"El Moussaoui","year":"2019","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0065","doi-asserted-by":"crossref","first-page":"149","DOI":"10.3390\/plants10010149","article-title":"Anacyclus pyrethrum var. pyrethrum (L.) and Anacyclus pyrethrum var. depressus (Ball) Maire: Correlation between Total Phenolic and Flavonoid Contents with Antioxidant and Antimicrobial Activities of Chemically Characterized Extracts","volume":"10","author":"zahra Jawhari","year":"2021","journal-title":"Plants"},{"key":"10.1016\/j.molstruc.2022.133605_bib0066","series-title":"Reference Method for Broth Dilution Antifungal Susceptibility Testing of Yeasts; Approved Standard Third Edition. CLSI document M27-A3","year":"2008"},{"key":"10.1016\/j.molstruc.2022.133605_bib0067","series-title":"Methods for Dilution Antimicrobial Susceptibility Tests for Bacteria That Grow Aerobically; Approved Standard-Ninth Edition. CLSI document M07-A9","year":"2012"},{"key":"10.1016\/j.molstruc.2022.133605_bib0068","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41467-020-18709-w","article-title":"screening of the SARS-CoV-2 main protease","volume":"11","author":"Douangamath","year":"2020","journal-title":"Nat. Commun."},{"key":"10.1016\/j.molstruc.2022.133605_bib0069","series-title":"LigPrep","author":"Release","year":"2015"},{"key":"10.1016\/j.molstruc.2022.133605_bib0070","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"Software News and Updates AutoDock4 and AutoDockTools4\u00a0: Automated Docking with Selective Receptor Flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.molstruc.2022.133605_bib0071","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1021\/ci500209e","article-title":"AutoDock4 Zn An improved AutoDock forcefield for small-molecule docking to zinc metalloproteins","volume":"54","author":"Santos-Martins","year":"2014","journal-title":"J. Chem. Inf. Model."}],"container-title":["Journal of Molecular Structure"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0022286022012613?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0022286022012613?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T07:05:03Z","timestamp":1762671903000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0022286022012613"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11]]},"references-count":71,"alternative-id":["S0022286022012613"],"URL":"https:\/\/doi.org\/10.1016\/j.molstruc.2022.133605","relation":{},"ISSN":["0022-2860"],"issn-type":[{"value":"0022-2860","type":"print"}],"subject":[],"published":{"date-parts":[[2022,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Crystallographic study, biological assessment and POM\/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial\/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Structure","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.molstruc.2022.133605","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"133605"}}