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All Journal Acta Pharmaciae Indonesia : Acta Pharm Indo Molekul: Jurnal Ilmiah Kimia
Setiawan, Ely
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Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Medicine & Pharmacology

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Selection of semiempirical calculation methods for insecticide development Iswanto, Ponco; Delsy, Eva Vaulina Yulistia; Setiawan, Ely; Ekowati, Heny
Acta Pharmaciae Indonesia : Acta Pharm Indo Vol 11 No 1 (2023): Acta Pharmaciae Indonesia : Acta Pharm Indo
Publisher : Pharmacy Department, Faculty of Health Sciences, Jenderal Soedirman University, Purwokerto, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.api.2023.11.1.7046

Abstract

Background: Insecticides are substances used to control, repel, or eradicate troublesome organisms, particularly insect-based plant pests. The discovery of new insecticide compounds fuels the ongoing development of insecticides. The integration of computational chemistry into the development of insecticidal chemicals was beneficial. Objective: This study aims to identify the most suitable method among 12 available semiempirical calculation methods in the Hyperchem application. Methods: The selection process involved comparing experimental data of the infra-red spectrum of chlorpyrifos with corresponding calculation data. Results: The largest Predicted Residual of Sum Squares (PRESS) value was observed in the INDO method of 55466.3856. Conversely, the smallest PRESS value was observed in the AM1, measuring 3242.6549. The AM1 semiempirical method yields the smallest value. Conclusion: The results indicated that the calculation chosen was the AM1 semiempirical method.
Approximate Solution to the Schrödinger Equation of Exotic Doubly Muonic Helium-like Systems Using Hydrogenic-based Matrix Mechanics Pingak, Redi Kristian; Jacob, Johanes Eliaser; Bernandus, Bernandus; Johannes, Albert Zicko; Setiawan, Ely
Molekul Vol 19 No 1 (2024)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2024.19.1.11224

Abstract

The approximate solution to the Schrödinger equation of exotic doubly muonic helium-like systems has been obtained using a simple matrix method based on hydrogenic s-states. Each system considered consists of a positively charged nucleus surrounded by 2 negatively charged muons XZ+μ-μ- (2 Z 36). The present work aims to obtain approximate ground-state energies of the systems and to decompose the energies in terms of the basis states used. Here, the wave function was expressed as a linear combination of 15 eigenfunctions, each written as the product of two hydrogenic s-states. The elements of the Hamiltonian matrix were calculated and finally, the energy eigenvalue equation was numerically solved to obtain the ground-state energies of the systems with their corresponding eigenvectors. From the results, ground-state energies of all systems were in agreement with others from the literature, with percentage differences between 0.03% and 2.05%. The analysis of the probability amplitudes from the eigenvectors showed that the 1s1s state made the largest contribution to the ground state energies of the systems, approaching 90.99%, 96.98% and 98.54% for He2+μ-μ- , Li3+μ-μ- , and Be4+μ-μ- , respectively. Keywords: Doubly muonic helium-like systems, ground state energy, hydrogenic basis states, matrix mechanics, Schrödinger equation
Partial Purification and Characterization of Urease from Red Lentils (Vicia lens (L.) Coss. & Germ.) Zusfahair, Zusfahair; Ningsih, Dian Riana; Bilalodin, Bilalodin; Fatoni, Amin; Setiawan, Ely; Sulistyowati, Aris
Molekul Vol 20 No 1 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.1.12920

Abstract

ABSTRACT. Urease is an enzyme that catalyzes the hydrolysis of urea into ammonia and carbon dioxide. A significant application of urease is found primarily in food, medical equipment and biosensor industries. This research aims to analyze the amino acid content of red lentil seeds and the extraction, purification, and characterization of urease from red lentils. The study started by analyzing the amino acid content in red lentil seeds using High-Performance Liquid Chromatography (HPLC). The red lentil seeds were extracted using phosphate buffer pH 7.0 and separated using centrifugal separation technique until crude extract of urease was produced. The crude extract of urease was then concentrated using acetone at varied saturation level (33, 41, 50, 60, and 67%). The fraction with the highest specific activity was then analyzed using SDS-PAGE method and characterized for its pH, incubation temperature, and substrate concentration against the urease activity. The urease activity was determined using Nessler method. The research results showed that red lentils seeds contained all essential amino acids. The highest specific activity was found in the fraction at 50% acetone saturation level (F50) and purity level 6.3 times than the crude extract. The characterization result indicated that F50 was purer than the crude extract. The optimum urease activity of crude extract and F50 was obtained at pH 7.0 and an incubation temperature of 35 °C. The KM value of F50 was lower than crude extract. F50 has a higher affinity for binding to substrates so that the enzyme has higher efficiency in forming the products. Urease from red lentil seeds concentrated using acetone was 50% more potent as a catalyst than the crude extract. The research data will be the basis for the application of this urease. Keywords: Acetone, characterization, partial purification, red lentil, urease
Co-Authors AMIN FATONI Bernandus, Bernandus Bilalodin Bilalodin Dian Riana Ningsih Eva Vaulina Yulistia Delsy HENY EKOWATI Jacob, Johanes Eliaser Johannes, Albert Zicko Pingak, Redi Kristian Ponco Iswanto Sulistyowati, Aris Zusfahair Zusfahair