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"Presenting an overview of chiral drugs and their impact on the pharmaceutical industry, Chiral drugs : chemistry and biological action provides an integrated perspective of chiral drugs from concept, synthesis, and pharmaceutical properties. The book includes important chiral technologies and reviews of 200 chiral drugs that have either been approved or made it to advanced trials. It's interdisciplinary approach combines synthetic organic chemistry, medicinal chemistry, and pharmacology in a way that fosters cooperation among interdisciplinary scientists and researchers in both academia and the pharma or biotech industries."

"Telah dilakukan isolasi senyawa-senyawa kimia yang terkandung di dalam buah cabe jawa (Piper retrofractum Vahl) dan uji aktivitas biologinya yang meliputi uji aktivitas BSLT dan uji sitotoksisitas terhadap sel kanker paru A549. Tanaman ini merupakan salah satu tanaman obat yang banyak tersedia di Indonesia. Ekstrak etanol buah Piper retrofractum Vahl difraksinasi berturut dengan n-heksana air dan etil asetat air dengan perbandingan 1:1, kemudian dilakukan isolasi menggunakan kolom kromatografi. Diperoleh tiga buah senyawa yaitu piperin, piper metil ester dan piperlongumin yang mempunyai aktivitas terhadap larva udang A salina Leach (BSLT) masing-masing sebesar 21,22; 34,22 dan 33,36 µg/mL dan mempunyai IC50 masing-masing sebesar 527,03; 433,47 dan 88,56 µg/mL terhadap sel kanker paru A549.

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Isolation of chemical compounds contained in fruit chili Java (Piper retrofractum Vahl) and biological activity test that includes testing BSLT activity and cytotoxicity tests against A549 lung cancer cells had been carried out. This plant is one of the medicinal plants which are widely available in Indonesia. Ethanol extract of Piper retrofractum Vahl fruits fractionated successively with n-hexane and ethyl acetate water in the ratio 1:1, then performed isolation using a column chromatographic. Obtained three test compounds : piperine, piper methyl ester and piperlongumine that have activity against larvae of shrimp A salina Leach (BSLT), amounted to 21,22; 34,22 dan 33,36 µg/mL and have IC50 amounted 527,03; 433,47 dan 88,56 µg/mL of A549 lung cancer cells."

"This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. "

"ABSTRAKInhibitor Dipeptidyl Peptidase-4 (DPP-4) menjadi obat yang semakin penting dalam pengobatan diabetes melitus tipe-2, namun beberapa golongan obat ini memiliki efek samping seperti nyeri sendi yang bisa menjadi parah hingga pankreatitis, diperkirakan efek samping ini muncul terkait dengan penghambatannya terhadap enzim DPP-8 dan DPP-9. Untuk mengembangankan inhibitor DPP-4 baru yang memiliki aktivitas penghambatan yang tinggi terhadap DPP-4 dan penghambatan yang rendah terhadap DPP-8 dan DPP-9 maka dilakukan virtual screening pada lebih dari 10 juta molekul, dengan membangun workflow virtual screening menggunakan metode Quantitative Structure-Activity Relationship (QSAR) berbasis artificial intelligence (AI). Lima algoritma machine learning regresi dan empat algoritma machine learning klasifikasi digunakan untuk membangun workflow virtual screening. Algoritma yang memenuhi syarat untuk model QSAR regresi adalah Support Vector regression dengan R2pred 0,78 sedangkan model QSAR klasifikasi adalah Random Forest dengan akurasi 92,21%. Dari hasil virtual screening didapatkan senyawa hit dengan pIC50 diatas 7,5 sebanyak 2.716 senyawa. Hasil penambatan molekul beberapa senyawa hit ke enzim DPP-4, DPP-8 dan DPP-9, didapatkan senyawa hit potensial adalah senyawa CH0002. Senyawa hit ini dapat dikembangkan lebih lanjut sebagai inhibitor DPP-4 dan workflow virtual screening pada penelitian ini dapat diterapkan pada target lainnya.

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ABSTRACTDipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an important drugs in the treatment of type 2 diabetes mellitus, but some classes of these drugs have side effects such as joint pain that can become severe to pancreatitis, these side effects appear to related with their inhibition against other DPP enzymes. This study aims to find DPP-4 inhibitor hit compounds that are selective against DPP-8 and DPP-9 enzymes. virtual screening is carried out on more than 10 million molecules, by building a virtual screening workflow using Quantitative Structure-Activity Relationship (QSAR) method based on Artificial Intelligence (AI). Five regression algortihms and four classification algorithms machine learning were used to build virtual screening workflows. The algorithm that qualifies for the QSAR regression model was Support Vector regression with R2pred 0,78 while the classification QSAR model was Random Forest with an accuracy of 92,21%. Results of virtual screening obtained hit compounds with pIC50 above 7,5 were 2.716 compounds. Results of molecular docking from several hit compounds to the enzymes DPP-4, DPP-8 and DPP-9, potential hit compound was CH0002. This hit compound can be further developed as a DPP-4 inhibitor and virtual screening workflow in this study can be applied to other targets."

"Abstract:Describes the fundamentals, practices, and applications of protein crystallography. This textbook also describes mathematical and physical concepts. It distills key concepts for understanding the practice and analysis of protein crystal structures and contains examples of biologically-relevant molecules, complexes, and drug target structures"

"Summary:The quantitative structure-activity relationships (QSAR) continue to evolve quickly with an explosion of various tools and techniques. This book addresses the scope and limitations of different modeling techniques using case studies from pharmacology, toxicology, and ecotoxicology to demonstrate the utility of each technique"