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"The lock-and-key principle formulated by Emil Fischer as early as the end of the 19th century has still not lost any of its significance for the life sciences. The basic aspects of ligand-protein interaction may be summarized under the term 'molecular recognition' and concern the specificity as well as stability of ligand binding. Molecular recognition is thus a central topic in the development of active substances, since stability and specificity determine whether a substance can be used as a drug. Nowadays, computer-aided prediction and intelligent molecular design make a large contribution to the constant search for, e. g., improved enzyme inhibitors, and new concepts such as that of pharmacophores are being developed."

"With increasing use of ligand-binding assays (LBAs) in the pharmaceutical industry, the need to critically evaluate technical and regulatory issues related to the use of these technologies has increased greatly. This book fills that void and provides a reference text covering critical aspects of the development, validation, and implementation of LBAs in the drug development field. It includes: immunochemistry and protein chemistry, method development, validation, statistics, software, regulatory issues, and applications to immunogenicity and biomarkers. "

"G protein-coupled receptors (GPCRs) are one of the most important target classes in pharmacology and are the target of many blockbuster drugs. Yet only with the recent elucidation of the rhodopsin structure have these receptors become amenable to a rational drug design.Based on recent examples from academia and the pharmaceutical industry, this book demonstrates how to apply the whole range of bioinformatics, chemoinformatics and molecular modeling tools to the rational design of novel drugs targeting GPCRs."

"This book about protein-protein Interactions as drug targets, targeting the MDM2-p53 protein-protein interaction for new cancer therapeutics, the development of small-molecule IAP antagonists for the treatment of cancer, protein-protein interaction targets to inhibit HIV-1 infection, inhibitors of protein-protein interactions paramyxovirus fusion ? a focus on respiratory syncytial virus, rational design strategies for developing synthetic inhibitors of helical protein interfaces, and the discovery of navitoclax, a Bcl-2 family inhibitor."

"This first systematic summary of the impact of fragment-based approaches on the drug development process provides essential information that was previously unavailable. Adopting a practice-oriented approach, this represents a book by professionals for professionals, tailor-made for drug developers in the pharma and biotech sector who need to keep up-to-date on the latest technologies and strategies in pharmaceutical ligand design. The book is clearly divided into three sections on ligand design, spectroscopic techniques, and screening and drug discovery, backed by numerous case studies."

"Lipases and Phospholipases are key control elements in mammalian metabolism. They share many common features that set them apart from other metabolic enzyme classes, most importantly their association with biological membranes. Their potential as drug targets for the treatment of metabolic diseases is widely recognized, and the first lipase inhibitor drugs have been successfully introduced.Providing drug developers with a firm foundation for lipase-centered drug design, the editors of this volume have assembled experts from different scientific disciplines to create a comprehensive handbook for all pharmaceutical chemists, biochemists and physiologists working with lipases.The authors examine fundamental aspects of lipase function in vitro and in vivo, explaining how this knowledge may be used to develop lipase assays. They also treat the physiological roles of lipases in normal and disordered metabolism, as well as strategies to target lipases for the treatment of diabetes, obesity and related disorders. Additional topics include the application of phospholipases for liposome-based drug delivery and their use as diagnostic tools."

"MRSA (Methicillin-Resistant Staphylococcus aureus) adalah jenis spesies bakteri S. aureus yang resisten terhadap antibiotik metisilin dan antibiotik beta laktam lainnya. Infeksi MRSA menjadi salah satu penyebab utama infeksi nosokomial dan sering kali terkait dengan tingkat kesakitan, kematian, durasi rawat inap yang panjang, dan beban biaya yang substansial. Resistensi MRSA dikaitkan dengan produksi jenis enzim PBP2 baru yaitu PBP2a yang memiliki afinitas yang rendah terhadap β-laktam. Penelitian ini bertujuan untuk mendapatkan parameter optimum untuk penapisan virtual dengan metode penambatan molekular senyawa inhibitor PBP2a menggunakan AutoDock Vina serta mendapatkan 10 kandidat senyawa yang berpotensi sebagai inhibitor PBP2a dari hasil penambatan menggunakan parameter optimum. Pada penelitian ini dilakukan penapisan virtual kandidat inhibitor penicillin-binding protein 2a (PBP2a dari pangkalan data HerbalDB menggunakan penambatan molekuler. Proses optimasi dan validasi menghasilkan parameter terbaik adalah ukuran gridbox 20,625Å x 20,625Å x 20,625Å dengan exhaustiveness 16 menggunakan Autodock Vina yang menghasilkan nilai EF1% 0 dan AUC 0,6428. Berdasarkan hasil penapisan diperoleh 10 peringkat senyawa terbaik menggunakan Autodock Vina yaitu, 7-(2''-p-coumaroylglucoside), 2’’-o-galloylisovitexin, Prunin 6’’-p-coumarate, Withanolide D, Epigallocatechin , 6-methoxypulcherrimin, Beta-cyclanoline, Artonin S, Quercetin 3-rhamnoside-7-glucoside, dan Epicatechin 3, 5-di-o-gallate.

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MRSA (Methicillin-Resistant Staphylococcus aureus) is a type of S. aureus bacterial species that is resistant to the antibiotic methicillin and other beta lactam antibiotics. MRSA infection is one of the main causes of nosocomial infections and is often associated with high levels of morbidity, mortality, long duration of hospitalization, and substantial cost burden. MRSA resistance is associated with the production of a new type of PBP2 enzyme, namely PBP2a, which has a low affinity for β-lactams. This study aims to obtain optimum parameters for virtual screening using the molecular docking method for PBP2a inhibitor compounds using AutoDock Vina and to obtain 10 candidate compounds that have the potential to act as PBP2a inhibitors from the docking results using optimum parameters. In this study, virtual screening of penicillin-binding protein 2a (PBP2a) inhibitor candidates was carried out from the HerbalDB database using molecular docking. The optimization and validation process resulted in the best parameters being a gridbox size of 20.625Å x 20.625Å x 20.625Å with exhaustiveness of 16 using Autodock Vina which resulted an EF1% value 0 and AUC 0.6428. Based on the screening results, the 10 best compound rankings were obtained using Autodock Vina, namely, 7-(2''-p-coumaroylglucoside), 2’’-o-galloylisovitexin, Prunin 6’’-p-coumarate, Withanolide D, Epigallocatechin , 6-methoxypulcherrimin, Beta-cyclanoline, Artonin S, Quercetin 3-rhamnoside-7-glucoside, and Epicatechin 3, 5-di-o-gallate."

"Ligan adalah suatu basa dan hampir semua iigan dapat menerima proton dalam larutan berair. Reaksi antara ligan (L) dengan proton (H^) dapat dinyatakan dengan L + HT HL. Hampir semua ligan dapat terprotonasi oleh lebih dari satu proton dengan baik, proton yang pertama paling kuat ikatannya dengan ligan, dan proton-proton berikutnya berikatan dengan tingkat kekuatan yang menurun secara teratur. Ligan juga dapat berperan sebagai pengompleks untuk membentuk kompleks dengan suatu logam. Ligan pengompleks yang paling sering digunakan dalam kimia analisa adalah suatu basa dengan kekuatan sedang dan terprotonasi pada kisaran pH tertentu. Penelitian yang dilakukan ini bertujuan untuk menentukan nilai tetapan protonasi senyawa kriptan dan tetapan kestabilan kompleksnya dengan asam Hkriptan [2,2,2], Penentuan dilakukan dengan menggunakan metode titrasi potensiometri menggunakan pH meter. Dari nilai tetapan protonasi dapat diketahui spesi kriptan yang ada didalam larutan. Dengan mempelajari pengaruh logam Ln^^ terhadap pergeseran kurva titrasi asam Hkriptan [2,2,2] dapat diketahui urutan kestabilan kompleks yang terbentuk. Ligan yang digunakan adalah senyawa kriptan [2,2,2], Asam dan basa yang digunakan adalah HCl dan TMH untuk memprotonasi dan mendeprotonasi C222. Logam lantanida yang dipelajari adalah Sm^, dan Yb^^. n Melalui hubungan log = log ([C222H^] / [C222]) + pH dan log Kj = log ([C222H2^^] / [C222H^]) + pH pada suhu 25'^C diperoleh nilai tetapan protonasi pertama (log Ki ) dan nilai tetapan protonasi kedua (log Ki) dari C222 berturut-turut adalah 9,11 dan 6,89. Nilai tetapan deprotonasi untuk 0222112^"^ berturut-turut adalah 10,26 dan 7,10. Sedangkan nilai tetapan stabilitas kriptat pertama (log Pi) untuk logam Sm, Eu dan Yb masing-masing adalah ; 6,01, 5,89 dan 5,69 dan nilai tetapan stabilitas kriptat kedua (log Pj) untuk logam Sm, Eu dan Yb masing-masing adalah ; 10,05, 10,91 dan 11,12"

"Ligan 2-(1,5-difenil-4,5-dihidro-1H pirazol-3-yl)piridin telah berhasil disintesis dengan metode Ciupa dkk. (2012). Reaksi yang berlangsung dalam sintesis ligan berbasis pirazolin ini merupakan reaksi kondensasi aldol dan Reduksi Wolff-kishner. Hasil yang diperoleh berupa padatan jingga dengan %yield sebesar 19,91% (0,2987 gram). Ligan 2-(1,5-difenil-4,5-dihidro-1H pirazol-3-yl)piridin ini dilakukan uji karakterisasi terhadap spektrofotometer IR, H-NMR, spektrofotometer UV-Vis dan spektrofluorofotometer. Struktur kompleks yang terbentuk dari ketiga logam tersebut adalah struktur segi empat planar dengan rumus seyawa kompleks [CuL2]2+ [CdL2]2+ dan [PbL2]2+. Aplikasi pada penelitian ini yaitu fluorosensor ligan terhadap ion logam berat berat Cu2+, Cd2+ dan Pb2+. Dengan adanya penambahan ion logam berat Cu2+ dan Pb2+ memberikan fluorosensor tipe on-off terlihat dari adanya pemadaman intensitas fluoresensi dan fluorosensor tipe off-on untuk ion logam berat Cd2+ yang ditandai dengan peningkatan intensitas fluoresensi. Ligan ini dapat mendeteksi ion logam berat dari 2x10-4 M hingga konsentrasi 2x10-6 M memiliki keselektifan terhadap ion logam berat Cd2+.

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Ligand 2-(1,5-difenil-4,5-dihidro-1H pirazol-3-yl)piridin has been synthesized by Ciupa et al. (2013) method. The synthesis used aldol condensation reaction and Wolff-kishner reduction. The orange precipitated was collected and gave 19,91% yield 0,2987 gram). Ligand has been characterized by FTIR, H-NMR, UV-vis and Spectrofluorophotometer. The structur of the complex formed from the third metal is square planar with formula of complex are [CuL2]2+ [CdL2]2+ dan [PbL2]2+.

The application in this research is fluorosensor of heavy metal ions Cu2+, Cd2+ dan Pb2+. With the addition of heavy metal ions Cu2+ and Pb2+ that ligand gave fluorosensor type on-off. It conclude by quenching when ligand coordinated with Cu 2+ and Pb 2+ ions. And ligand gave fluorosensor type off-on when addition of heavy metal ion Cd2+. These ligan can detect of heavy metal ions from 2x10-4 M to a concentration of 2x10-6. It conclude by enhanching when ligand coordination with Cd2+ ion and the ligand have selectivity towards Cd2+."