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Items: 1 to 50 of 95

1.

Rapid Health Impact Assessment of a Proposed Poultry Processing Plant in Millsboro, Delaware.

Baskin-Graves L, Mullen H, Aber A, Sinisterra J, Ayub K, Amaya-Fuentes R, Wilson S.

Int J Environ Res Public Health. 2019 Sep 16;16(18). pii: E3429. doi: 10.3390/ijerph16183429.

2.

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.

Talib SH, Hussain S, Muhammad S, Baskaran S, Iqbal J, Ayub K.

J Mol Model. 2019 Aug 30;25(9):284. doi: 10.1007/s00894-019-4157-6.

PMID:
31468196
3.

Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N-(2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide.

Rahman TU, Aurang Zeb M, Pu DB, Liaqat W, Ayub K, Xiao WL, Mahmood T, Sajid M, Hussain R.

Heliyon. 2019 Aug 2;5(8):e02038. doi: 10.1016/j.heliyon.2019.e02038. eCollection 2019 Aug.

4.

The root canal anatomy in permanent dentition.

Ayub K.

Br Dent J. 2019 Aug;227(3):178. doi: 10.1038/s41415-019-0613-z. No abstract available.

PMID:
31399656
5.

Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine.

Ahmad G, Rasool N, Rizwan K, Altaf AA, Rashid U, Mahmood T, Ayub K.

Molecules. 2019 Jul 17;24(14). pii: E2609. doi: 10.3390/molecules24142609.

6.

Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells.

Ans M, Manzoor F, Ayub K, Nawaz F, Iqbal J.

J Mol Model. 2019 Jul 13;25(8):222. doi: 10.1007/s00894-019-4108-2.

PMID:
31302798
7.

Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway.

Saima B, Wang YA, Hussain R, Muhammad S, Ayub K.

J Mol Model. 2019 Jul 10;25(8):215. doi: 10.1007/s00894-019-4052-1.

PMID:
31292739
8.

Designing of non-fullerene 3D star-shaped acceptors for organic solar cells.

Ans M, Iqbal J, Eliasson B, Saif MJ, Javed HMA, Ayub K.

J Mol Model. 2019 Apr 25;25(5):129. doi: 10.1007/s00894-019-3992-9.

PMID:
31025204
9.

Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal.

Khan SA, Adhikari A, Ayub K, Farooq A, Mahar S, Qureshi MN, Rauf A, Khan SB, Ludwig R, Mahmood T.

Spectrochim Acta A Mol Biomol Spectrosc. 2019 Jun 15;217:113-121. doi: 10.1016/j.saa.2019.03.046. Epub 2019 Mar 19.

PMID:
30928836
10.

Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches.

Saima B, Khan N, Al-Faiyz YSS, Ludwig R, Rehman W, Habib-Ur-Rehman M, Sheikh NS, Ayub K.

J Mol Graph Model. 2019 May;88:261-272. doi: 10.1016/j.jmgm.2019.01.019. Epub 2019 Feb 4.

PMID:
30780115
11.

Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy.

Kosar N, Ayub K, Gilani MA, Mahmood T.

J Mol Model. 2019 Jan 28;25(2):47. doi: 10.1007/s00894-019-3930-x.

PMID:
30690660
12.

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study.

Wasim F, Kosar N, Mahmood T, Ayub K.

J Mol Model. 2018 Oct 5;24(11):308. doi: 10.1007/s00894-018-3843-0.

PMID:
30291548
13.

Novel acridine-based thiosemicarbazones as 'turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study.

Isaac IO, Munir I, Al-Rashida M, Ali SA, Shafiq Z, Islam M, Ludwig R, Ayub K, Khan KM, Hameed A.

R Soc Open Sci. 2018 Jul 4;5(7):180646. doi: 10.1098/rsos.180646. eCollection 2018 Jul.

14.

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies.

Rizwan K, Rasool N, Rehman R, Mahmood T, Ayub K, Rasheed T, Ahmad G, Malik A, Khan SA, Akhtar MN, Alitheen NB, Aziz MNM.

Chem Cent J. 2018 Jul 17;12(1):84. doi: 10.1186/s13065-018-0451-0.

15.

Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations.

Rizwan K, Zubair M, Rasool N, Mahmood T, Ayub K, Alitheen NB, Aziz MNM, Akhtar MN, Nasim FU, Bukhary SM, Ahmad VU, Rani M.

Chem Cent J. 2018 May 4;12(1):49. doi: 10.1186/s13065-018-0404-7.

16.

Audio-visual distraction as an adjunct to standby anaesthesia in persons with paraplegia: a case series of five operations.

Ayub K, Corrigan RA, Misra J, Galitzine S.

Spinal Cord Ser Cases. 2018 Jan 12;4:5. doi: 10.1038/s41394-017-0035-6. eCollection 2018.

17.

Mechanical colon cleansing for screening colonoscopy: A randomized controlled trial.

Ayub K, Ketwaroo G, Abudayyeh S, Ibrahim A, Cole RA, Brumfield-Brown R, Qureshi WA, Rabeneck L, Graham DY.

J Dig Dis. 2017 Dec;18(12):691-697. doi: 10.1111/1751-2980.12562.

PMID:
29160622
18.

Seven-Year Follow-up of Full-Arch Prostheses Supported by Four Implants: A Prospective Study.

Ayub KV, Ayub EA, Lins do Valle A, Bonfante G, Pegoraro T, Fernando L.

Int J Oral Maxillofac Implants. 2017 Nov/Dec;32(6):1351-1358. doi: 10.11607/jomi.5312.

PMID:
29140379
19.

Geo-spatial reporting for monitoring of household immunization coverage through mobile phones: Findings from a feasibility study.

Kazi AM, Ali M, K A, Kalimuddin H, Zubair K, Kazi AN, A A, Ali SA.

Int J Med Inform. 2017 Nov;107:48-55. doi: 10.1016/j.ijmedinf.2017.09.004. Epub 2017 Sep 14.

PMID:
29029691
20.

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

Sajid H, Mahmood T, Ayub K.

J Mol Model. 2017 Sep 26;23(10):295. doi: 10.1007/s00894-017-3458-x.

PMID:
28951970
21.

Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.

Shahzadi I, Shaukat A, Zara Z, Irfan M, Eliasson B, Ayub K, Iqbal J.

Chirality. 2017 Oct;29(10):634-647. doi: 10.1002/chir.22737. Epub 2017 Aug 15.

PMID:
28810058
22.

Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities.

Ahmad G, Rasool N, Ikram HM, Gul Khan S, Mahmood T, Ayub K, Zubair M, Al-Zahrani E, Ali Rana U, Akhtar MN, Alitheen NB.

Molecules. 2017 Jan 27;22(2). pii: E190. doi: 10.3390/molecules22020190.

23.

No Difference Between Latiglutenase and Placebo in Reducing Villous Atrophy or Improving Symptoms in Patients With Symptomatic Celiac Disease.

Murray JA, Kelly CP, Green PHR, Marcantonio A, Wu TT, Mäki M, Adelman DC; CeliAction Study Group of Investigators.

Gastroenterology. 2017 Mar;152(4):787-798.e2. doi: 10.1053/j.gastro.2016.11.004. Epub 2016 Nov 15.

PMID:
27864127
24.

Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts.

Rehman W, Yasmeen R, Rahim F, Waseem M, Guo CY, Hassan Z, Rashid U, Ayub K.

J Photochem Photobiol B. 2016 Nov;164:65-72. doi: 10.1016/j.jphotobiol.2016.09.018. Epub 2016 Sep 13.

PMID:
27649452
25.

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.

Wasim F, Mahmood T, Ayub K.

Phys Chem Chem Phys. 2016 Jul 28;18(28):19236-47. doi: 10.1039/c6cp02271e. Epub 2016 Jul 4.

PMID:
27375267
26.

One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities.

Rasool N, Kanwal A, Rasheed T, Ain Q, Mahmood T, Ayub K, Zubair M, Khan KM, Arshad MN, M Asiri A, Zia-Ul-Haq M, Jaafar HZ.

Int J Mol Sci. 2016 Jun 28;17(7). pii: E912. doi: 10.3390/ijms17070912.

27.

Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies.

Ibrahim MM, Al-Refai M, Ayub K, Ali BF.

J Fluoresc. 2016 Jul;26(4):1447-55. doi: 10.1007/s10895-016-1837-9. Epub 2016 May 24.

PMID:
27220512
28.

Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions.

Saima B, Khan A, Nisa RU, Mahmood T, Ayub K.

J Mol Model. 2016 Apr;22(4):81. doi: 10.1007/s00894-016-2948-6. Epub 2016 Mar 16.

PMID:
26983610
29.

One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies.

Hameed A, Zehra ST, Abbas S, Nisa RU, Mahmood T, Ayub K, Al-Rashida M, Bajorath J, Khan KM, Iqbal J.

Bioorg Chem. 2016 Apr;65:38-47. doi: 10.1016/j.bioorg.2016.01.004. Epub 2016 Jan 21.

PMID:
26851737
30.

Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.

Mahmood T, Arshad M, Gilani MA, Iqbal Z, Ayub K.

J Mol Model. 2015 Dec;21(12):321. doi: 10.1007/s00894-015-2869-9. Epub 2015 Dec 3.

PMID:
26635143
31.

Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties.

Noreen M, Rasool N, Gull Y, Zubair M, Mahmood T, Ayub K, Nasim FU, Yaqoob A, Zia-Ul-Haq M, de Feo V.

Molecules. 2015 Nov 5;20(11):19914-28. doi: 10.3390/molecules201119661.

32.

Towards thermally stable cyclophanediene-dihydropyrene photoswitches.

Khan N, Sheikh NS, Khan AF, Ludwig R, Mahmood T, Rehman W, Al-Faiyz YS, Ayub K.

J Mol Model. 2015 Jun;21(6):148. doi: 10.1007/s00894-015-2695-0. Epub 2015 May 20.

PMID:
25986774
33.

Spectroscopic and density functional theory studies of 7-hydroxy-3'-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall).

Rahman TU, Uddin G, Nisa RU, Ludwig R, Liaqat W, Mahmood T, Mohammad G, Choudhary MI, Ayub K.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Sep 5;148:375-81. doi: 10.1016/j.saa.2015.04.018. Epub 2015 Apr 13.

PMID:
25913137
34.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

Arshad MN, Bibi A, Mahmood T, Asiri AM, Ayub K.

Molecules. 2015 Apr 3;20(4):5851-74. doi: 10.3390/molecules20045851.

35.

Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia.

Taj Ur Rahman, Arfan M, Mahmood T, Liaqat W, Gilani MA, Uddin G, Ludwig R, Zaman K, Choudhary MI, Khattak KF, Ayub K.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jul 5;146:24-32. doi: 10.1016/j.saa.2015.03.061. Epub 2015 Mar 9.

PMID:
25804510
36.

Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine.

Arshad MN, Asiri AM, Alamry KA, Mahmood T, Gilani MA, Ayub K, Birinji AS.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 May 5;142:364-74. doi: 10.1016/j.saa.2015.01.101. Epub 2015 Feb 11.

PMID:
25721652
37.

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

Fazl-i-Sattar, Ullah Z, Ata-ur-Rahman, Rauf A, Tariq M, Tahir AA, Ayub K, Ullah H.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Apr 15;141:71-9. doi: 10.1016/j.saa.2015.01.022. Epub 2015 Jan 21.

PMID:
25659815
38.

A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies.

Farooq U, Ayub K, Hashmi MA, Sarwar R, Khan A, Ali M, Ahmad M, Khan A.

Nat Prod Res. 2015;29(9):813-9. doi: 10.1080/14786419.2014.987775. Epub 2014 Dec 6.

PMID:
25482043
39.

Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines.

Hung TQ, Hoang do H, Thang NN, Dang TT, Ayub K, Villinger A, Friedrich A, Lochbrunner S, Flechsig GU, Langer P.

Org Biomol Chem. 2014 Aug 28;12(32):6151-66. doi: 10.1039/c4ob00841c. Epub 2014 Jul 8.

PMID:
25001519
40.

Aromaticity of azines through dyotropic double hydrogen transfer reaction.

Maria, Hanif M, Mahmood T, Ludwig R, Ayub K.

J Mol Model. 2014 Jun;20(6):2304. doi: 10.1007/s00894-014-2304-7. Epub 2014 Jun 7.

PMID:
24912592
41.

Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea.

Hashmi MA, Khan A, Ayub K, Farooq U.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:225-30. doi: 10.1016/j.saa.2014.02.163. Epub 2014 Mar 12.

PMID:
24667429
42.

Effect of preheating on microhardness and viscosity of 4 resin composites.

Ayub KV, Santos GC Jr, Rizkalla AS, Bohay R, Pegoraro LF, Rubo JH, Santos MJ.

J Can Dent Assoc. 2014;80:e12.

43.
44.

Copper complexes of bioactive ligands with superoxide dismutase activity.

Khalid H, Hanif M, Hashmi MA, Mahmood T, Ayub K, Monim-Ul-Mehboob M.

Mini Rev Med Chem. 2013 Nov;13(13):1944-56. Review.

PMID:
24070210
45.

Density functional theory and phytochemical study of Pistagremic acid.

Ullah H, Rauf A, Ullah Z, Fazl-i-Sattar, Anwar M, Shah AU, Uddin G, Ayub K.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:210-4. doi: 10.1016/j.saa.2013.08.099. Epub 2013 Aug 31.

PMID:
24051292
46.

Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia chebula.

Ul Haq R, Wahab A, Ayub K, Mehmood K, Sherkheli MA, Khan RA, Raza M.

ISRN Pharmacol. 2013 Aug 19;2013:256934. doi: 10.1155/2013/256934. eCollection 2013.

47.

Phase 2b, randomized, double-blind 12-week studies of TZP-102, a ghrelin receptor agonist for diabetic gastroparesis.

McCallum RW, Lembo A, Esfandyari T, Bhandari BR, Ejskjaer N, Cosentino C, Helton N, Mondou E, Quinn J, Rousseau F; TZP-102 Phase 2b Study Group.

Neurogastroenterol Motil. 2013 Nov;25(11):e705-17. doi: 10.1111/nmo.12184. Epub 2013 Jul 15.

PMID:
23848826
48.

Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study.

Salman GA, Nisa RU, Iaroshenko VO, Iqbal J, Ayub K, Langer P.

Org Biomol Chem. 2012 Dec 21;10(47):9464-73. doi: 10.1039/c2ob26689j. Epub 2012 Nov 5.

PMID:
23129010
49.

Synthesis of 2,6-disubstituted tetrahydroazulene derivatives.

Hussain Z, Hopf H, Ayub K, Eichhorn SH.

Beilstein J Org Chem. 2012;8:693-8. Epub 2012 May 4.

50.

Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens.

Yoon H, Agra-Kooijman DM, Ayub K, Lemieux RP, Kumar S.

Phys Rev Lett. 2011 Feb 25;106(8):087801. Epub 2011 Feb 24.

PMID:
21405601

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