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Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking Martati, Titiek; Mumpuni, Esti; Mulatsari, Esti; Maryanto, Kenny
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v10i1.581

Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F).

Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking Martati, Titiek; Mumpuni, Esti; Mulatsari, Esti; Maryanto, Kenny
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Jurnal Farmasi Indonesia

Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F).

SKRINING VIRTUAL DAN ELUSIDASI MODA IKATAN SENYAWA INHIBITOR ENZIM ELASTASE DAN HYALURONIDASE PADA BEBERAPA TANAMAN DENGAN AKTIVITAS ANTI-AGING Mumpuni, Esti; Mulatsari, Esti; Noerfa, Tri Kumala
Jurnal Farmasi Indonesia Vol 11, No 2 (2019)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v11i2.677

Several studies on elastase enzymes and hyaluronidase enzymes that have the potential to be anti-aging have been previously published. Referring to the various results of the study, a virtual screening of 30 natural substances from 10 anti-aging plants and the binding mode elucidation of the active compound as an inhibitor of enzyme causing aging were carried out. This study aims to determine the inhibiting mechanism of antiaging compounds in plants and to model their interactions. Based on the results of the ChemPLP score from the docking simulation there were 4 active compounds was obtained which inhibited the elastase enzyme, namely : 2 compounds from orange plants (Citrus aurantium subsp. Amara), 1 compound from lavender flower (Lavandula angustifolia L.) and 1 compound from galangal striped plants (Alpinia zerumbet). While on the hyaluronidase enzyme obtained 11 compounds that actively inhibit the hyaluronidase enzyme there were 2 compounds from the galangal striped plant (Alpinia zerumbet), 3 compounds from the areca nut plant (Areca catechu L.) , 1 compound from the tea plant (Camellia sinensis Kuntze), 1 compound from the rose flower (Rosa centifolia L.) , 2 compounds from the orange plant (Citrus aurantium subsp. Amara), 1 compound from lavender (Lavandula angustifolia L.) and 1 compound from the seaweed (Eucheuma spinosum).

ANALISIS QSAR SENYAWA TURUNAN DIOSMETIN SEBAGAI ANTIOKSIDAN BARU DENGAN METODE SEMI EMPIRIK AM 1 Mulatsari, Esti; Martati, Titiek; Mumpuni, Esti; Hidayat, Andika Muhammad
Jurnal Farmasi Indonesia Vol 11, No 2 (2019)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v11i2.672

Diosmetin is a bioflavonoid that abundant in nature and it is flavone derived compound that have low antioxidant activity so the utilization of diosmetin as an antioxidant is very rare. To optimize the utilization of diosmetin as an antioxidant, diosmetin chemical structure was developed using QSAR methode. Quantitative Structure and Activity Relationship (QSAR) analysis of 195 diosmetin derived compound have been performed using electronic descriptors i.e heat formation, HOMO energy, LUMO energy, Log P value, mass, C2, C4, and C4?. The electronic structure as descriptor were analyzed using Hyperchem 8.0.6 software for Windows 7.0 using AM1 semi-empirical method. The descriptors were obtained by molecular modelling to obtain the most stabile structure after geometry optimation process. The best QSAR equation model was determined by multilinier regression approach. The best QSAR equation is ?log IC50 = 70.52781 + (-0.0298 Panas Pembentukan) + (3.627483 Energi HOMO) + (-0.48695 Energi LUMO) + (0.274203 Energi Hidrasi) + (-3.43515 Log P) + (-0.17476 Massa) + (26.95107 muatan atom C2) + (-3.67587 muatan atom C4) + (-3.85701 muatan atom C4?). The result of the IC50 prediction value showed that 3,6-diamin diosmetin is a diosmetin derived compound that have the best antioxidant activity with IC50 value 0.33 µg/mL.

SINTESIS SENYAWA 1,5-BIS(3â€™-ETOKSI-4â€™-HIDROKSIFENIL)-1,4-PENTADIEN-3-ON (EHP) DENGAN BAHAN BAKU ETIL VANILIN MUTU TEKNIK Mulatsari, Esti; Mumpuni, Esti; Purwanggana, Agus; Rasdianti, Putri
Jurnal Zarah Vol 9 No 1 (2021): Jurnal Zarah
Publisher : Fakultas Keguruan dan Ilmu Pendidikan, Universitas Maritim Raja Ali Haji

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31629/zarah.v9i1.2184

Selama ini, sintesis senyawa 1.5-bis (3'-etoksi-4'-hidroksifenil)-1,4-pentadien-3-on (EHP) menggunakan etil vanillin kualitas pro analisis sebagai bahan baku. Dalam penelitian ini, dilakukan sintesis EHP dengan etil vanilin kualitas teknis sebagai bahan baku. Tujuan dari penelitian ini adalah memperoleh rendemen yang tinggi dengan karakteristik EHP yang sama dengan hasil sintesis menggunakan etil vanillin pro analisis akan tetapi biaya produksi lebih rendah. EHP merupakan senyawa analog kurkumin dengan mengubah gugus metoksi menjadi etoksi dan diketon menjadi monoketon. Metode sintesis menggunakan reaksi kondensasi aldol dengan variasi waktu kondensasi. Karakterisasi dan identifikasi senyawa hasil sintesis dilakukan menggunakan metode spektrofotometri. Hasil penelitian menunjukkan bahwa rendemen optimum yang diperoleh adalah 73,23% dalam waktu kondensasi 7 hari. Proses karakterisasi dan identifikasi menunjukkan bahwa senyawa yang disintesis berwarna hijau kecoklatan dan memiliki aroma aromatik, titik leleh 105,2-109,8 Â°C, Faktor retardasi (Rf) 0,68 dengan uji Kromatografi Lapis Tipis, serapan maksimum 310 dan 278,50 nm dengan uji kromatografi UV-Vis, vibrasi pada bilangan gelombang 3354,38 cm-1; 2979,82 dan 2931,60 cm-1; 1576.99 cm-1; 1672,51 cm-1; 838,59 dan 631,78 cm-1 dengan uji spektrofotometri Inframerah dan persentase area kemurnian dengan uji densitometri 76,69% dan persentase rendemen 51,16 %. Hasil ini menunjukkan karakteristik dan rendemen yang sama dibandingkan dengan EHP yang disintesis menggunakan etil vanilin kualitas pro analisis sebagai bahan baku dengan persentase rendemen yang lebih rendah.

Edukasi dan Aplikasi Pengelolaan Sampah Berbasis Pemilahan Sampah di Lingkungan Fakultas Farmasi Universitas Pancasila Nurita Andayani; Esti Mulatsari; Moordiani Moordiani; Sondang Khairani; Gressty F Swandiny
Jurnal Abdimas BSI: Jurnal Pengabdian Kepada Masyarakat Vol 5, No 1 (2022): Februari 2022
Publisher : LPPM Universitas Bina Sarana Informatika

Fakultas Farmasi Universitas Pancasila (FFUP) merupakan salah satu fakultas yang ada di Universitas Pancasila yang memiliki jumlah mahasiswa cukup banyak. Selain itu, di Fakultas Farmasi Universitas Pancasila terdapat 9 kios kantin yang sehari-harinya melayani kebutuhan makanan dan minuman dari sivitas akademika FFUP serta fakultas lain di Universitas Pancasila yang berdampingan langsung dengan Fakultas Farmasi. Kondisi ini berpotensi menimbulkan suatu masalah yaitu penumpukan sampah. Secara umum kesadaran sivitas akademika dan orang-orang yang beraktivitas di lingkungan FFUP mengenai sampah masih kurang. Oleh karena itu edukasi, sosialisasi dan aplikasi mengenai pemilahan sampah sangat diperlukan di lingkungan FFUP yang berguna dalam mengurangi frekuensi sampah. Edukasi dan aplikasi telah dilakukan melalui kegiatan penyuluhan, pengadaan fasilitas pemilahan sampah, dan pelatihan aplikasi pemanfaatan sampah. Program ini cukup berhasil meningkatkan pengetahuan civitas akademika tentang pengelolaan sampah berbasis pemilahan sampah dengan kenaikan pemahaman dan kepedulian tentang pengelolaan sampah sebesar 4,58%, dan 8,94% secara berturut – turut dan telah diterapkan nya sistem pemilahan sampah di FFUP

Formulasi Gel Antijerawat Dengan 1,5-Bis(3’-Etoksi-4’-Hidroksifenil)-1,4-Pentadien-3-On (EHP) Sebagai Bahan Antibakteri Esti Mulatsari; Esti Mumpuni; Agus Purwanggana; Siti Marsha Dyah Kusumaningtyas
JURNAL ILMU KEFARMASIAN INDONESIA Vol 19 No 2 (2021): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v19i2.1085

Acne is a skin disease that causes non-inflammatory follicular papules, nodules, pustules and inflammatory papules. There are various oral and topical anti-acne preparations on the market. Gels are topical preparations that have better absorption than cream preparations. The anti-acne gel is formulated with antibacterial active compounds. The compound 1,5-bis(3’-ethoxy-4’-hydroxyphenyl)-1,4-pentadien-3-one (EHP) is one of the curcumin analogue compounds that have been successfully synthesized by Mumpuni et al, 2010. EHP has the potential to inhibit growth of pathogenic microbes such as Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli and Salmonella typhi, and has anti-inflammatory activity. This study aims to make an anti-acne gel formula with the active ingredient EHP as an antimicrobial agent. The formula was tested for physical and chemical stability including organoleptic, spreadability, homogeneity, viscosity, flow properties, microbiological activity and skin irritation ability. EHP is formulated in gel preparations in various concentrations. Stability test of gel preparations was carried out at a temperature of 40 °C; RH ± 75% for 4 weeks.The results showed that EHP can be formulated into gel preparations that meet the physical and chemical quality requirements. Gel preparations with the active ingredient EHP 0.1%; tretionine 0.01%; carbopol 940 1.0%; triethanolamine 1.0%; propylenglycol 15%; ethanol (96%) 10%; can inhibit the Propionibacterium acnes bacteria with a diameter of 19.6 mm in the inhibition area, the skin irritation test of rabbits does not cause irritation, thus the gel preparation with the active ingredient EHP is suitable to be developed as an anti-acne gel product.

Skrining Virtual dan Elusidasi Moda Ikatan Senyawa dalam Bawang Putih (Allium Sativum L.) sebagai Penghambat Reseptor Advanced Glycation end Products Esti Mulatsari; Esti Mumpuni; Ikhsan Ramadhan
JURNAL ILMU KEFARMASIAN INDONESIA Vol 17 No 2 (2019): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

Diabetic has long-term effects such as atherosclerosis, nephropathy, and retinopathy caused by the formation of Advanced Glycation End Products (AGEs). In vitro studies on garlic extract (Allium sativum L.) have been carried out on the inhibition activity of AGEs formation, but inhibitory mechanisms and which active compounds are involved in these activities are unknown. This study aims to do a virtual screening of garlic compounds (Allium sativum L.) on Advanced Glycation Endproduct receptors so that active compounds can be considered as candidates for drug compounds. The method used is molecular docking with PLANTS, YASARA, MarvinSketch software, and visualization of test compound bonds on receptor amino acids using PyMOL. Pyridoxamine and Aminoguanidine as a positive control of AGEs inhibitors. The docking results of 24 test compounds obtained seven compounds that active in inhibiting 3B75 receptor and five compounds in 3O3U receptor. Candidates for drug compounds consist of organosulfur, phenols and flavonoids. Ɣ-glutamyl-cysteine, E-ajoene, Nα- (1-Deoxy-Dfructose-1-YL) -L-Arginine, Kaempferol-3-o-β-D-glucopyranose, and Iso-rhamnetin-3-o-β -D-glucopyranose are compounds in garlic which have an ability to inhibit 3B75 and 3O3U receptors and predicted have better activity than pyridoxamine and aminoguanidine.

Formulasi dan Evaluasi Larutan Pencuci Mulut dengan Bahan Antimikroba Senyawa 1,5-Bis (3’-Etoksi-4’-Hidroksifenil)-1,4-Pentadien-3-on Esti Mumpuni; Agus Purwanggana; Esti Mulatsari; Ryan Pratama
JURNAL ILMU KEFARMASIAN INDONESIA Vol 17 No 1 (2019): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

1,5-bis (3-ethoxy-4-hydroxyphenyl) -1,4-pentadien-3-one (EHP) compound is an analogous compound of curcumin which has antimicrobial activity. In this study, the formulation and evaluation of mouthwash was carried out with EHP as an antimicrobial ingredient. The formulation of mouthwash was made with various concentrations of EHP 3, 6, 12, 16 and 18 ppm. Evaluation of mouthwash included organoleptic test, pH, clarity, density and antimicrobial activity against Staphylococcus aureus, Steptococcus mutans, and Candida albicans. Antimicrobial test was done by agar diffusion method. The results of organoleptic test obtained mouthwash was clear blue liquid, the aroma of mint, and fresh cold taste; pH range of 6.15 - 6.74; density of 1.0419 - 1.0561 g/cm3. The evaluation of mouthwash showed that the mouthwash was stable in storage for 1 month at 40 °C. Antimicrobial tests showed the diameter of inhibitory zone against Staphylococcus aureus (ATCC 6538); Streptococcus mutans (ATCC 31987) and Candida albicans (ATCC 10231) ranged from 6.2 to 8.4 mm at the concentration of EHP 18 bpj. The results showed that EHP compound was potential as antimicrobial ingredient in moutwash formula.

Penapisan Virtual Senyawa–Senyawa dalam Famili Zingiberaeae sebagai Antiinflamasi Menggunakan Protokol EE_COX2_V.1.0 Esti Mulatsari; Esti Mumpuni; Feriza Sandayu
Jurnal Jamu Indonesia Vol. 2 No. 2 (2017): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Berbagai penelitian tentang sifat-sifat anti-inflamasi dan anti-kanker dari berbagai senyawa dalam tanaman familia Zingiberaceae telah dilakukan baik secara in vivo maupun in vitro. Enzim yang diinduksi dan diekspresikan pada sel-sel inflamasi dan kanker dianggap sebagai target obat yang ideal untuk menghambat peradangan dan tumorgenesis, salah satunya adalah enzim siklooksigenase-2 (COX-2). Dalam penelitian ini telah dilakukan penapisan virtual senyawa dalam tanaman Kaemferia galanga, Curcuma domestica Val., Zingiber officinale dan Curcuma xanthorrhiza. Tujuan dari penelitian ini adalah untuk mengetahui aktivitas senyawa-senyawa tersebut sebagai penghambat enzim COX-2 secara in-silico. Penelitian ini menggunakan EE_COX2_V.1.0, protokol Structure Based Virtual Screening (SBVS) yang telah divalidasi oleh Mumpuni et al. 2014. Protokol EE_COX2_V.1.0 menggunakan berbagai aplikasi terintegrasi seperti SPORES, PLANTS, BkChem, OpenBabel dan PyMOL. Elusidasi moda ikatan dilakukan terhadap senyawa representatif aktif dan tidak aktif untuk melihat interaksi asam amino dalam binding site senyawa. Berdasarkan skor ChemPLP sebagai hasil dari simulasi docking yang dilakukan pada 27 senyawa, ada 3 senyawa yang berpotensi aktif dalam menghambat COX-2, senyawa tersebut antara lain 2-butil-3- (4-metoksifenil) -2- asam propenoat dengan 6 residu asam amino aktif, 6-shogaol dengan 10 residu asam amino aktif dan desmetoksikurkumin dengan 4 residu asam amino yang aktif.

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