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Bambang Purwono
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry

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Hydrogen Bond Stability of Quinazoline Derivatives Compounds in Complex against EGFR using Molecular Dynamics Simulation Herlina Rasyid; Bambang Purwono; Thomas S Hofer; Harno Dwi Pranowo
Indonesian Journal of Chemistry Vol 19, No 2 (2019)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (549.922 KB) | DOI: 10.22146/ijc.39567

Abstract

Lung cancer was a second common cancer case due to the high cigarette smoking activity both in men and women. One of protein receptor which plays an important role in the growth of the tumor is Epidermal Growth Factor Receptor (EGFR). EGFR protein is the most frequent protein mutation in cancer and promising target to inhibit the cancer growth. In this work, the stability of the hydrogen bond as the main interaction in the inhibition mechanism of cancer will be evaluated using molecular dynamics simulation. There were two compounds (A1 and A2) as new potential inhibitors that were complexed against the EGFR protein. The dynamic properties of each complexed were compared with respect to erlotinib against EGFR. The result revealed that both compounds had an interaction in the main catalytic area of protein receptor which is at methionine residue. Inhibitor A1 showed additional interactions during simulation time but the interactions tend to be weak. Inhibitor A2 displayed a more stable interaction. Following dynamics simulation, binding free energy calculation was performed by two scoring techniques MM/GB(PB)SA method and gave a good correlation with the stability of the complex. Furthermore, potential inhibitor A2 had a lower binding free energy as a direct consequence of the stability of hydrogen bond interaction.
Synthesis of Pyridine Derivative-based Chemosensor for Formaldehyde Detection Nurul Hidayah; Bambang Purwono; Beta Achromi Nurohmah; Harno Dwi Pranowo
Indonesian Journal of Chemistry Vol 19, No 4 (2019)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (521.057 KB) | DOI: 10.22146/ijc.44028

Abstract

Compound of 3,3'-(4-(2-amino-4,5-dimethoxyphenyl)pyridine-2,6-diyl)dianiline (CHP) has been synthesized via three-step synthetic procedure from veratraldehyde as starting material and 4-(4,5-dimethoxy-2-nitrophenyl)-2,6-bis(3-nitrophenyl)pyridine (CHP-1) as an intermediate compound. The CHP-1 was reduced using hydrazine hydrate catalyzed by 10% Pd/C to the final target of CHP. The spectroscopic study revealed that CHP in acetonitrile could detect formaldehyde through fluorescence enhancement and showed color change from yellow to blue under the 365 nm portable ultraviolet lamp as a response. Based on the fluorescence spectra, the emission wavelength of CHP in acetonitrile was shifted from 526 to 480 nm after addition of formaldehyde. Limit detection (LOD), selectivity, sensitivity, and computational study geometry of CHP as a chemosensor for formaldehyde has also been investigated. CHP could also be applied as a test paper for the detection of formaldehyde qualitatively.
Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation Herlina Rasyid; Bambang Purwono; Harno Dwi Pranowo
Indonesian Journal of Chemistry Vol 21, No 1 (2021)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.57012

Abstract

Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance. These three compounds are candidates as the lead compound in designing a new inhibitor. This work aims to design a new potential quinazoline derivative as an EGFR inhibitor focused on the molecular docking result of the lead compound. The research method was started in building a pharmacophore model of the lead compound then used to design a new potential inhibitor by employing the AutoDock 4.2 program. Molecular dynamics simulation evaluates the interaction of all complexes using the Amber15 program. There are three new potential compounds (A1, B1, and C1) whose hydrogen bond interaction in the main catalytic area (Met769 residue). The Molecular Mechanics Generalized Born Surface Area (MM-GBSA) binding energy calculation shows that B1 and C1 compounds have lower binding energies than erlotinib as a positive control, which indicates that B1 and C1 are potential as EGFR inhibitor.
The Origin, Physicochemical Properties, and Removal Technology of Metallic Porphyrins from Crude Oils Jumina Jumina; Yehezkiel Steven Kurniawan; Dwi Siswanta; Bambang Purwono; Abdul Karim Zulkarnain; Agustinus Winarno; Joko Waluyo; Johan Syafri Mahathir Ahmad
Indonesian Journal of Chemistry Vol 21, No 4 (2021)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.62521

Abstract

Crude oil is an indispensable energy feedstock for daily activities, although some amounts of metallic porphyrins components with undesired characteristics have been identified. These constituents are assumed to originate from the geochemical process of chlorophyll and heme derivatives. In addition, their chemical structures have been thoroughly characterized using spectroscopy techniques, while several analytical methods were adopted in the detection and concentration quantification in the crude oils. The metallic porphyrins have several demerits, including the deactivation of used catalysts, contamination of the treated petrochemical products, and corrosion of the industrial equipment. Also, the removal process is considered challenging due to the strong interaction with the asphaltene fraction of crude oil. This review article, therefore, provides brief information on the origin, physicochemical properties, and possible removal technology of metallic porphyrins from crude oil samples. Besides, a better understanding of chemistry contributes a useful insight towards the development and establishment of better futuristic processing technology.
Synthesis of Vanillin-Azine as Colorimetric Chemosensor of Sulfide Anion Nevi Faizatu Rokhmah; Muhammad Idham Darussalam Mardjan; Bambang Purwono
Indonesian Journal of Chemistry Vol 22, No 6 (2022)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.71569

Abstract

Vanillin-azine (VA), (4,4'-((1E,1'E)-hydrazine-1,2-diylidenebis(methane-lylidene))bis(2-methoxyphenol) has been synthesized from vanillin and tested as anion colorimetric chemosensors for sulfide anion. The VA was obtained from a condensation reaction between vanillin and hydrazine hydrate with a mol ratio of 2:1 mol for 24 h at room temperature. The structure was elucidated using FTIR, GC-MS, 1H-NMR, and 13C-NMR spectrometers. The VA compound was examined as a colorimetric chemosensor for sulfide anion over several anions of CN−, F−, Cl−, Br−, I−, N3−, CH3COO−, and NO3−. The structure of the product showed agreement with all spectrometric data. The VA chemosensor tests indicated only selective to S2− anion followed by a color change from colorless to light blue in a DMF:HEPES buffer solution (DMF:HBS) medium (9:1, v/v, 10 mM, pH = 7.4). Filter paper strips can detect S2− anion with a color change from white to yellow. The VA chemosensor has a limit of detection (LOD) of 5.4 × 10−4 M, therefore, the VA chemosensor can be applied to detect S2− anion in tap water.
Colorimetric Chemosensor for Sulfide Anion Detection Based on Symmetrical Nitrovanillin Azine Diana Lestari; Tutik Dwi Wahyuningsih; Bambang Purwono
Indonesian Journal of Chemistry Vol 23, No 1 (2023)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.71259

Abstract

The nitrovanillin azine (NA) has been successfully synthesized and examined as a colorimetric chemosensor for sulfide anion detection. The NA was synthesized using two steps reaction. Vanillin was reacted with concentrated nitric acid to form 5-nitrovanillin (NV) then the NV was condensed with hydrazine hydrate to produce the NA. The NA was obtained and fully elucidated by FTIR, 1H-NMR, 13C-NMR, and GC-MS spectrometer. The NA activity for anionic chemosensor was then carried out on several anions such as F⁻, Cl⁻, Br⁻, I⁻, S2⁻, CN⁻, HCO3⁻, AcO⁻, H2PO4⁻, N3⁻, NO2⁻, SCN⁻, ClO3⁻, and NO3⁻. The chemosensor tests showed NA was only selective for S2− in DMF:HEPES buffer (9:1, v/v, 10 mM, pH = 7.4) giving color change from light yellow to dark green. The LOD value was 1.43 × 10−5 M and the interaction model of NA-S2− indicated deprotonation mode between the -OH group with sulfide anion in a ratio of 1:1. The NA chemosensor can be applied for qualitatively analysis of sulfide anion using filter paper strips and quantitatively analysis of sulfide anion in tap water.
Co-Authors Abdul Karim Zulkarnain Agustinus Winarno Beta Achromi Nurohmah Diana Lestari Dwi Siswanta Harno Dwi Pranowo Herlina Rasyid Johan Syafri Mahathir Ahmad Joko Waluyo Jumina Jumina Muhammad Idham Darussalam Mardjan Nevi Faizatu Rokhmah Nurul Hidayah Thomas S Hofer Tutik Dwi Wahyuningsih Yehezkiel Steven Kurniawan