Adibah Izzati Daud
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Preferred name
Adibah Izzati Daud
Official Name
Adibah Izzati, Daud
Alternative Name
Daud, Adibah Izzati
Main Affiliation
Scopus Author ID
55764818200
Researcher ID
O-5684-2016

Research Output

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  • Publication
    FT-IR, NMR and X-ray crystallography dataset for newly synthesized alkoxy-chalcone featuring (E)-1-(4-ethylphenyl)-3-(4-(heptyloxy) phenyl)prop‑2-en-1-one
    ( 2020-08-01)
    Khairul W.M.
    ;
    Adibah Izzati Daud
    ;
    Augustine E.
    ;
    Arshad S.
    ;
    Razak I.A.
    Chalcone derivative featuring (E)-1-(4-ethylphenyl)-3-(4-(heptyloxy) phenyl) prop‑2-en-1-one (4EPC) has been successfully synthesized through base-catalyzed Claisen-Schmidt condensation reaction between an aromatic aldehyde and aromatic ketones in alcoholic media under room temperature condition. The synthesized compound was characterized by FT-IR, 1D NMR, and single-crystal X-ray diffraction studies. The compound crystallized in monoclinic space group C2/c. Recently, this synthesized compound attracted considerable interest in its unique characteristic to be used in various applications such as organic light - emitting diode (OLED), organic solar cells, and molecular gas sensor.
  • Publication
    Exploitation on the organic semiconductors nitro ethynylated-thiourea molecular framework as efficient sensing materials in the detection of carbon dioxide (CO2) by electron donating groups (EDGs) alteration
    ( 2021-10-01)
    Adibah Izzati Daud
    ;
    Khairul W.M.
    ;
    Wahid K.A.A.
    Organic semiconductors of nitro ethynylated-thiourea derivatives of D-π-A (1a-1d) with different donating groups were studied as active materials in the sensing layer, to evaluate their role in enhancing the sensing response (%) towards carbon dioxide (CO2) at ambient temperature. The fabricated 1a-1d on interdigitated electrodes (IDEs) indicate a significant increase in sensing response after exposure to CO2 (10–1000 mg/L) in relative humidity 65–70% RH. The reaction occurs between CO2 gas and water vapour in the designated environment produced two different ions of carbamates and bicarbonates. The increment in the resistivity values of 1a-1d is accredited to the interaction occurred between 1a-1d and the bicarbonate ion at the amide-carbonyl (NH-C[dbnd]O) reactive site. The role of difference donating groups anchored to the molecular framework of ethynylated-thioureas is to stabilize the electron conjugation and fluctuation in the molecular system of D-π-A. The highest sensing response (%) is attributed to 1c with strong activating electron donor group (15.99%−38.57%). 1a and 1b bearing moderate activating electron donor groups possess moderate sensing response towards CO2 (14.05%−36.15%), while 1d contains weak activating electron donor group exhibited the lowest sensing response of 7.82%−24.91%. All the synthesised compounds exhibited moderate response (τres) within 60 s and recovery (τrec) time 180 s significantly for absorption and desorption of CO2. Additionally, the theoretical mechanistic approach to the detection of CO2 was calculated via computational calculation at B3LYP/6-31G (d, p) level of theory to address the correlation between experimental and theoretical approach.
  • Publication
    Synthesis, molecular docking and biological activity evaluation of alkoxy substituted chalcone derivatives: Potential apoptosis inducing agent on mcf-7 cells
    ( 2021-09-01)
    Khairul W.M.
    ;
    Hashim F.
    ;
    Mohammed M.
    ;
    Shah N.S.M.N.
    ;
    Johari S.A.T.T.
    ;
    Rahamathullah R.
    ;
    Adibah Izzati Daud
    ;
    Ma N.L.
    Introduction: In this contribution, a series of alkoxy substituted chalcones were successfully designed, synthesized, spectroscopically characterized and evaluated for their cytotoxicity potential in inhibiting the growth of MCF-7 cells. Objective: In order to investigate the influence between electron density in conjugated π-systems and biological activities, different withdrawing substituents, namely Nitro (NO2), Cyano (C≡N) and trifluoromethyl (CF3) were introduced in the chalcone-based molecular system. Methods: All the derivatives were then tested on MCF-7 cell line using the fluorescence microscopy-based cytotoxicity analyses. Results: The preliminary findings showed that both –NO2 and –CF3 substituents revealed their potential to inhibit the growth of MCF-7 with IC50 values of 14.75 and 13.75 µg/ml, respectively. In addition, the morphological changes of MCF-7 cells were observed in response to alkoxy substituted chalcone treatment through an induction of apoptosis pathway with cell blebbing, phosphatidylserine exposure and autophagic activity with acidification of lysosomal structure. Intermolecular interaction based on in silico investigation on nitro, trifluoromethyl and cyano based chalcones exhibited several types of interactions with tumor necrosis factor receptor (PDB: 1EXT) protein and high hydrogen bond in the molecule-receptor interaction have given significant impact towards their toxicity on MCF-7 cells. Conclusion: Significantly, these types of chalcones exhibited ideal and high potential to be further developed as anti-cancer agents.
  • Publication
    In vitro antimicrobial activities, molecular docking and density functional theory (DFT) evaluation of natural product-based vanillin derivatives featuring halogenated azo dyes
    ( 2023-01-01)
    Ngaini Z.
    ;
    Hissam M.A.
    ;
    Mortadza N.A.
    ;
    Abd Halim A.N.
    ;
    Adibah Izzati Daud
    Chemical modification of active scaffolds from natural products has gained interest in pharmaceutical industries. Nevertheless, the metabolites extraction is time-consuming while the lead is frequently mismatched with the receptor. Here, the diazo coupling approach was introduced to generate a series of vanillin derivatives featuring halogenated azo dyes (1a-h). The vanillin derivatives showed effective inhibition of S. aureus (7-9 mm) and E. coli (7-8 mm) compared to the parent vanillin, while 1b had the highest inhibition zone (9 mm) against S. aureus comparable to the reference ampicillin. The presence of N = N, C = O, -OH, -OCH3 and halogens established strategic binding interactions with the receptor. The potential vanillin-azo as an antimicrobial drug was supported by in silico docking with penicillin-binding proteins and DFT (using Gaussian 09) with binding affinity −7.5 kcal/mol and energy gap (Egap) 3.77 eV, respectively. This study represents a significant advancement in drug discovery for effective antibiotics with excellent properties.
  • Publication
    Synthesis and structural elucidation of a nitro substituted ethynyl-thiourea derivative (NETh) for carbon monoxide (CO) detection
    ( 2021-09-14)
    Adibah Izzati Daud
    ;
    Khairul W.M.
    ;
    Musa F.Z.
    ;
    Mohammed M.
    ;
    Zuki H.M.
    A model compound of hybrid ethynyl-thiourea featuring nitro substitution at the para-position of the molecular framework was designed, synthesised and structurally elucidated. In this work, the characteristic response of the nitro-substituted ethynyl-thiourea derivative (NETh) towards carbon monoxide (CO) gas was evaluated via UV-Vis spectrophotometer under optimised absorbance response. NETh exposed to CO gas within the concentration range of 10-30 ppm exhibited the highest sensing response of 11.78% towards the lowest CO concentration (10 ppm). The calculated interaction distance and interaction energy between NETh and CO molecules were modelled using density functional theory (DFT) via Gaussian09 software, and the results revealed that the preferred active site of interaction between NETh and CO was at the alkene position (H atom at cis position to carbonyl, C=O).
      2  18
  • Publication
    Electronic, reactivity and third order nonlinear optical properties of thermally-stable push-pull chalcones for optoelectronic interest: Experimental and DFT assessments
    ( 2021-12-01)
    Lee S.T.
    ;
    Khairul W.M.
    ;
    Lee O.J.
    ;
    Rahamathullah R.
    ;
    Adibah Izzati Daud
    ;
    Ku Bulat K.H.
    ;
    Sapari S.
    ;
    Abdul Razak F.I.
    ;
    Krishnan G.
    The present work highlighted the integration of quantum chemical approach and experimental results in attempts to elucidate the structural-property characteristics and behaviour of the fused-aromatic chalcones on the impact of their nonlinear attribute at the molecular level. Two push-pull chalcones namely 1-(anthracen-9-yl)-3(9-ethyl-carbazol-3-yl)prop-2-en-1-one (1AECP) and 3(9-ethyl-carbazol-3-yl)-1(pyren-1-yl)prop-2-en-1-one (3ECPP) were successfully designed, synthesised and analysed through FT-IR, UV–Vis, 1D NMR, TGA, DSC and third-order optical nonlinearities were performed via Z-scan measurement. Concurrently, density functional theory (DFT) analysis with basis set of B3LYP/6-31G (d,p) was computed to optimize the most stable molecular geometry configuration, HOMO-LUMO energy gap, global chemical reactivity descriptors (GCRD), molecular electrostatic potentials (MEP), natural bond orbital (NBO) analysis and hyperpolarizability analyses. The experimental optical gap (Egopt) of both compounds has demonstrated good agreement with corresponding calculated result and fall in the range of organic semiconducting materials with low range of HOMO-LUMO energy gap values, 2.98 and 2.74 eV respectively. The DFT result revealed that fused-aromatic reinforce intramolecular charge transfer (ICT), electronic dipole moment and improve polarizabilities on NLO properties of the material. The thermal stability analysis pinpointed that both of these materials are able to withstand high temperature up to 300 °C which unintentionally unveil their encouraging performance potentially. Additionally, Z-scan analysis discovered that both of the targeted compounds are indeed nonlinear refraction (NLR) active, manifesting self-defocusing effect with n2 value of −1.75 x 10−9 esu (1AECP) and −1.75 x 10−8 esu (3ECPP). In short, the theoretical output complement the experimental results fundamentally in the evaluation and prediction of their electronic nature which hence proved their prospect essentially in the optoelectronic-manufacturing development.
      22  1
  • Publication
    Cyano substituted acetylide-thiourea as d-Ï€-a semiconductor material for CO2 sensing
    ( 2017-09-26)
    Adibah Izzati Daud
    ;
    Wan Mohd Khairul Wan Mohamed Zin
    ;
    Khairul Anuar Abd Wahid
    Hybrid molecular system of acetylide and thiourea generally provide a wide range of electronic properties as they exhibit electronic delocalization in extended like-rod rigid π-orbital molecular system in their designated molecular framework. In this occasion, a new member of 4-methylbenzoyl-3-(4-ethynylbenzonitrile-phenyl)-thiourea (MeCNTh) was successfully designed, synthesised, and characterised for semiconductor properties and interest. The preliminary response of MeCNTh towards CO2 gas was evaluated via density functional theory (DFT) at B3LYP/6-31G (d,p) TD-SCF level of theory. The unique properties of MeCNTh is attributed by the presence of two potential active site of -NH-C=O and acetylide C≡C for H-bonding interaction between molecule MeCNTh and CO2 analyte. The sensing behaviors of both active sites were evaluated in term of interaction and stabilisation energy that give an effective evidence for sensing ability between MeCNTh and CO2. In fact, the response of sensing properties was also obtained from the difference in Mulliken charge distribution of MeCNTh and MeCNTh-CO2 to provide mechanism response of MeCNTh and CO2. Results revealed that -NH-C=O site of MeCNTh is a good interaction site for MeCNTh-CO2 to occur.
      1  36
  • Publication
    Microwave Assisted Synthesis and Antimicrobial Activities of Carboxylpyrazoline Derivatives: Molecular Docking and DFT Influence in Bioisosteric Replacement
    ( 2022-01-01)
    Farooq S.
    ;
    Ngaini Z.
    ;
    Adibah Izzati Daud
    ;
    Khairul W.M.
    Chalcone is a naturally derived compound which has well-known for its antimicrobial potency. Different factors reduced the efficiency of drug derivatives effective drugs always remain in demand. In this present work, bioisosteric replacement of carboxyl group is described in 1a–h, 2a–h, 3a–h and 4a–h) via microwave-assisted synthesis with excellent yields (46.76–94.59%). The antimicrobial evaluation against S. aureus depicted excellent inhibition of 1b, 1h and 3a–h with higher inhibition zones (11–18 mm) compared to that of ampicillin (11 mm). The structure-activity relationship was supported by molecular docking studies of 1b and 3h on S. aureus 4-pql protein with the binding affinity of −6.7 and −7.8 kcal/mol respectively. The DFT studies depicted the energy gap (ΔE) values 4.12 eV and 4.48 eV for compounds 1b and 3h, respectively. The presence of electron-withdrawing group (EWG) of fluorine substituent on the pyrazoline network has increased the antimicrobial activity as compared to chalcone derivatives. This study is profitable to medicinal industries in designing new drugs that benefit mankind. (Figure presented.).
      2  15
  • Publication
    Synthesis, characterization, molecular structure and computational study of tetrahedral pentamethylcyclopentadienyl iridacycle complexes with α,β-conjugated Schiff base ligands
    ( 2020-11-01)
    Ong K.T.
    ;
    Liu Z.Q.
    ;
    Adibah Izzati Daud
    ;
    Khairul W.M.
    ;
    Tay M.G.
    Due to the excellent catalytic activities and phosphorescent properties that iridium complexes display, iridium chemistry has been of great interest for scientific investigation over the past 30 years. Iridium metallacycle analogues (also known as an iridacycles) bearing phenylpyridine (ppy) ligands have been well reported on, whilst complexes with R-phenyl-(3-R-phenylallylidene)amine, which is an α,β-conjugated Schiff base ligand, have not had the same attention, despite the fact that both ligands share a similar coordination mode. In this research, four pentamethylcyclopentadienyl iridacycle complexes, Ir1a-Ir1d, with different α,β-conjugated Schiff base ligands were synthesized from a di-μ-chloro-dichloro-bis-(η5-pentamethylcyclopentadienyl)diiridium(III) precursor. The iridacycle complexes were characterized using spectroscopic techniques and the molecular structures of Ir1ab-Ir1d were determined using X-ray crystallography. The X-ray results revealed that the iridacycle complexes have a tetrahedral geometry, the iridium centre being coordinated through the N[dbnd]C[sbnd]Cα[dbnd]Cβ moiety of the α,β-conjugated Schiff base ligand. Computational calculations with the B3LYP method and with LanL2DZ basis sets indicated that the HOMO-LUMO energy gaps Ir1b-Ir1d were in the range 3.31–3.36 eV. The OMe substituent at the C terminal has a greater impact on the HOMO energy level than the one at the N terminal.
      5  17
  • Publication
    Palladium(II)-pivaloyl thiourea complexes: Synthesis, characterisation and their catalytic activity in mild Sonogashira cross-coupling reaction
    ( 2020-10-01)
    Khairul W.M.
    ;
    Wahab F.F.A.
    ;
    Soh S.K.C.
    ;
    Shamsuddin M.
    ;
    Adibah Izzati Daud
    We report herein the synthesis of Pd(II) complexes featuring pivaloylthiourea derivatives to investigate their catalytic behaviour in Sonogashira cross-coupling reactions as the homogenous catalyst. The SN2 reactions have resulted in pivaloyl thiourea derivatives ligands with general formula (CH3)3C(O)NHC(S)NHR introducing different substituent groups of NO2 (L1), OCH3 (L2), and H (L3) prior to form complexation with Pd(II) (MC1, MC2, and MC3 respectively). All synthesised compounds were characterised via typical selected spectroscopic and analytical methods. Hence, catalytic screening activity revealed that Pd(II)-pivaloyl thiourea catalysed, featuring MC3, is the best catalyst as it gave a high conversion rate up to 99%.
      6  20