The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has reaped dividends in numerous and diverse areas of chemical research. Each of the million or so crystal structures in the database was solved for its own particular reason, but collected together, the structures can be reused to address a multitude of new problems. In this Review, which is focused mainly on the last 10 years, we chronicle the contribution of the CSD to research into molecular geometries, molecular interactions, and molecular assemblies and demonstrate its value in the design of biologically active molecules and the solid forms in which they are delivered. Its potential in other commercially relevant areas is described, including gas storage and delivery, thin films, and (opto)electronics. The CSD also aids the solution of new crystal structures. Because no scientific instrument is without shortcomings, the limitations of CSD research are assessed. We emphasize the importance of maintaining database quality: notwithstanding the arrival of big data and machine learning, it remains perilous to ignore the principle of garbage in, garbage out. Finally, we explain why the CSD must evolve with the world around it to ensure it remains fit for purpose in the years ahead.

A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of co-formers, using an unseen set of paracetamol test experiments.

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Will they co-crystallize?

Background Curcumin is a safe substance that is used as food cosmetic additive and pharmaceutical product. Obtaining pure curcumin from plant sources is very important for fundamental research as well as for the above applications. Efficient extraction and purification methods, which meet green chemistry criteria including safety, environment-friendliness, economic requirements, and process efficiency are needed. Scope and approach This review provides an up-to-date and comprehensive summary of the various methods used for extraction and purification of curcumin from plant materials, and its various applications in food, cosmetics and pharmaceutical fields. Key findings and conclusions Many different extraction methods ranging from conventional techniques (e.g. soxhlet extraction, maceration and solvent extraction) to advanced extraction technologies (e.g. ultrasound-assisted extraction, microwave-assisted extraction, enzyme-assisted extraction, supercritical liquid extraction, etc.) have been exploited to obtain curcumin from plant materials. Various other substances co-exist with curcumin in crude extracts. Many different purification techniques, alone or in combination, have been investigated for isolation and purification of curcumin from curcumin extracts or commercially available crude curcumin. These include conventional techniques (e.g. column chromatography, semi-preparative high performance liquid chromatography) and supplementary modern techniques (e.g. high-speed counter-current chromatography, supercritical fluid chromatography). To recover curcumin from plant materials, selection of apposite routes based on novel technologies (both in extraction and purification) is important to maximize efficiency, to decrease use of toxic solvent, as well as to reduce the processing time and energy consumption. Additionally, various potential or commercial uses of curcumin are reviewed.

Extraction, purification and applications of curcumin from plant materials-A comprehensive review

Characterization of diarylheptanoids: An emerging class of bioactive natural products.

Trends in molecular medicine

Extraction and Purification of Curcuminoids from Crude Curcumin by a Combination of Crystallization and Chromatography

Using Artificial Neural Networks (ANNs), four distinct models have been developed for the prediction of solid-state properties of cocrystals: melting point, lattice energy, and crystal density. The models use three input parameters for the pure model compound (MC) and three for the pure coformer. In addition, as an input parameter the model uses the pKa difference between the MC and the coformer, and a 1:1 MC–conformer binding energy as calculated by a force field method. Notably, the models require no data for the actual cocrystals. In total, 61 CCs (two-component molecular cocrystals) were used to construct the models, and melting temperatures and crystal densities were extracted from the literature for four MCs: caffeine, theophylline, nicotinamide, and isonicotinamide. The data set includes 14 caffeine cocrystals, 9 theophylline cocrystals, 9 nicotinamide cocrystals, and 29 isonicotinamide cocrystals. Model-I is trained using known cocrystal melting temperatures, lattice energies, and crystal densitie...

Prediction of Solid State Properties of Cocrystals Using Artificial Neural Network Modeling

A quantitative structure–activity relationship model has been constructed by artificial neural networks for estimation of melting temperature (Tm) of molecular cocrystals (CCs). On the basis of a literature analysis using SciFinder and Cambridge Structural Database softwares, a database has been created of CCs for four active pharmaceutical ingredients, namely, caffeine, theophylline (THP), nicotinamide (NA), and isonicotinamide (INA). In total, of 61 CCs were included: 14-CAF, 9-THP, 29-INA, and 9-NA. A good correlation was obtained with ANNs to quantify the Tm of the CCs with respect to various coformers. The training process was completed with an average relative error of 2.38%, whereas the relative error for the validation set was 2.89%.

Estimation of Melting Temperature of Molecular Cocrystals Using Artificial Neural Network Model

Different Artificial Neural Network models have been developed and examined for prediction of cocrystal properties based on pure component physical properties only. From the molecular weight, melti...

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Analysis and ANN Prediction of Melting Properties and Ideal Mole fraction Solubility of Co-crystals

Abstract. K3PO4-mediated cycloannulation of (E)-β-iodovinyl sulfones with ortho-hydroxy chalcones/ortho-hydroxy cinnamates has been realized to access 2,3,4-trisubstituted-4H-benzopyran derivatives. A metal-free tandem oxa-Michael addition and cycloannulation allows the diversity-oriented synthesis of the corresponding 3-sulfonyl-4H-benzopyrans in good to high yields. More importantly, one-pot three-component reaction between (E)-β-iodovinyl sulfones, 2-hydroxybenzaldehydes, and phosphonium ylides has been established for the synthesis of 4H-chromene derivatives in moderate to good yields. Notably, this metal-free process features a broad substrate scope and easy elaboration into numerous multifaceted chromene products, including bioactive estrone-derivative. The present protocol is sustainable at the gram scale reactions, and post-synthetic applications were also demonstrated. A plausible mechanism is also presented on the basis of existing experimental results. 

K3PO4‐Promoted Cycloannulation of (E)‐β‐Iodovinyl Sulfones with ortho‐Hydroxy‐Chalcones/Cinnamates for the Synthesis of 2,3,4‐Trisubstituted‐4H‐Benzopyran Derivatives

Rama Krishna Gamidi

Papers

Extraction and Purification of Curcuminoids from Crude Curcumin by a Combination of Crystallization and Chromatography

Prediction of Solid State Properties of Cocrystals Using Artificial Neural Network Modeling

Estimation of Melting Temperature of Molecular Cocrystals Using Artificial Neural Network Model

Analysis and ANN Prediction of Melting Properties and Ideal Mole fraction Solubility of Co-crystals

K3PO4‐Promoted Cycloannulation of (E)‐β‐Iodovinyl Sulfones with ortho‐Hydroxy‐Chalcones/Cinnamates for the Synthesis of 2,3,4‐Trisubstituted‐4H‐Benzopyran Derivatives