In Silico Screening of Chemical Compounds from Roselle (Hibiscus Sabdariffa) as Angiotensin-I Converting Enzyme Inhibitor Used PyRx Program

Fachrul Islami Bahtiar, Dewi Yuliana, Ahmad Najib

Department of Pharmacology, Faculty of Pharmacy, Universitas Muslim Indonesia Department of Natural Product Chemistry, Faculty of Pharmacy, Universitas Muslim Indonesia.

ABSTRACT

The research was conducted by in silico screening of Angiotensin-I Converting Enzyme (ACE) inhibitors from Roselle (Hibiscus sabdariffa) chemical compounds. The objective research was to determine the active compounds Roselle (Hibiscus sabdariffa) as a potential inhibitor of Angiotensin-I Converting Enzyme (ACE) by using in silico screening method.The research was conducted using chemical compounds Roselle (Hibiscus sabdariffa) downloaded via Take Out “Jamu” Knapsack and models of Angiotensin-I Converting Enzyme downloaded via Protein Data Bank (PDB) with code 1O86, then performed docking process using the PyRx program, and then evaluated of the free energy (ΔG) as docking process results. Result show that 3 of the Roselle (Hibiscus sabdariffa) chemical compounds have the lowest free energy value and potential as inhibitors of Angiotensin-I Converting Enzyme better than Lisinopril. Those are Hibiscetin, Hibiscetin 3-glucoside, and delphinidin 3-sambubioside with free energy (ΔG) are respectively -8.1 kcal / mol, -9.1 kcal / mol and -9.4 kcal / mol.

Keywords: In Silico, Hibiscus sabdariffa, Angiotensin-I Converting Enzyme, Docking, PyRx

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Peran Komputer dalam Penemuan Obat

Membawa senyawa kimia dari aras ide menjadi obat yang beredar di pasar merupakan proses yang membutuhkan sekitar rata-rata 800 juta US dollar menurut catatan yang disampaikan DiMasi dkk. (2003). Biaya yang sangat besar tentunya, apalagi dikaitkan dengan kemampuan ekonomi negara-negara berkembang, seperti Indonesia. Strategi dan upaya yang efektif dan ekonomis diperlukan untuk membawa Indonesia juga turut diperhitungkan dalam penemuan obat. Continue reading

Genetic engineering / Rekayasa Genetika

Definition

Genetic engineering alters the genetic makeup of an organism using techniques that introduce heritable material prepared outside the organism either directly into the host or into a cell that is then fused or hybridized with the host.[1] This involves using recombinant nucleic acid (DNA or RNA) techniques to form new combinations of heritable genetic material followed by the incorporation of that material either indirectly through a vector system or directly through micro-injection, macro-injection and micro-encapsulation techniques. Genetic engineering does not include traditional animal and plant breeding, in vitro fertilisation, induction of polyploidy, mutagenesis and cell fusion techniques that do not use recombinant nucleic acids or a genetically modified organism in the process. Cloning and stem cell research, although not considered genetic engineering,[2] are closely related and genetic engineering can be used within them.[3] Synthetic biology is an emerging discipline that takes genetic engineering a step further by introducing artificially synthesized genetic material from raw materials into an organism.

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Suppositoria.—Suppositories.

Suppositories

History.—Suppositories are globular, conical, cylindrical, or club-shaped solid bodies designed for introduction into the urethra, rectum, or vagina, in order to effect a therapeutical influence upon the adjacent parts or upon the general system. In a few instances they are prepared of articles not readily liquefying at the animal temperature, but, generally, they should be slowly fusible. The quantity of the active medicinal agent in each suppository, should, as a general rule, be about 3 times its dose for internal administration; however, with certain articles, or for certain results, more or less of this quantity will occasionally be required, according to the circumstances. Heretofore, when suppositories have been ordered by the physician, they were prepared by pouring the partially cooled mass, of which they were composed, into paper cones, the paper not being removed until the suppository became thoroughly hardened. The only advantage this method possesses is the readiness with which the cones may be made, and of any size required. The objections to it are the length of time required to finish the suppository, and the uncertainty of having the external surface clear, regular, and polished. In the preparation of suppositories, two things are especially required: (1) A composition which will permit the active ingredients to be so regularly diffused that each suppository will contain an equal quantity of the medicinal agent; the composition when cold must be firm, smooth, not liable to crack or split, must not adhere to the mold, and must be readily fusible at the temperature of the body. (2) A mold which, with as little extra manipulation as possible, will give smooth suppositories, of uniform size, shape, and weight, which will permit of their being made with as little loss of time as possible, and from which the suppository can be promptly removed.

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