Molecular Similarity Calculations for the Rational Design of Bioactive Molecules

1994 ◽  
pp. 305-332 ◽  
Author(s):  
Catherine Burt
Keyword(s):  
Rational Design ◽  
Molecular Similarity ◽  
Bioactive Molecules

Monocyclic Peptides: Types, Synthesis and Applications

2020 ◽  
Vol 22 (1) ◽  
pp. 123-135 ◽  
Author(s):  
Yalda Khazaei-poul ◽  
Shohreh Farhadi ◽  
Sepideh Ghani ◽  
Safar Ali Ahmadizad ◽  
Javad Ranjbari
Keyword(s):  
Drug Delivery ◽  
Cyclic Peptides ◽  
Rational Design ◽  
Bioactive Molecules ◽  
Synthesis Methods ◽  
Targeted Therapeutics ◽  
Diagnostic Agents ◽  
Linear Types ◽  
Microbial Agents ◽  
Structural Classes

: Peptides are considered to be appropriate tools in various biological fields. They can be primarily used for the rational design of bioactive molecules. They can act as ligands in the development of targeted therapeutics as well as diagnostics, can be used in the design of vaccines or can be employed in agriculture. Peptides can be classified in two broad structural classes: linear and cyclic peptides. Monocyclic peptides are a class of polypeptides with one macrocyclic ring that bears advantages, such as more selective binding and uptake by the target receptor, as well as higher potency and stability compared to linear types. This paper provides an overview of the categories, synthesis methods and various applications of cyclic peptides. The various applications of cyclic peptides include their use as pro-apoptotic and anti-microbial agents, their application as targeting ligands in drug delivery and diagnostic agents, as well as agricultural and therapeutics applications that are elaborated and discussed in this paper.

scholarly journals A Review of the Current Knowledge of Thermal Stability of Anthocyanins and Approaches to Their Stabilization to Heat

Antioxidants ◽  
2021 ◽  
Vol 10 (9) ◽  
pp. 1337
Author(s):  
Simona Oancea
Keyword(s):  
Thermal Stability ◽  
Rational Design ◽  
Molecular Mechanisms ◽  
Current Knowledge ◽  
Scientific Progress ◽  
Bioactive Molecules ◽  
Environmental Stability ◽  
Published Data ◽  
Thermal Stability Of ◽  
Anthocyanin Degradation

Anthocyanins are colored valuable biocompounds, of which extraction increases globally, although functional applications are restrained by their limited environmental stability. Temperature is a critical parameter of food industrial processing that impacts on the food matrix, particularly affecting heat-sensitive compounds such as anthocyanins. Due to the notable scientific progress in the field of thermal stability of anthocyanins, an analytical and synthetic integration of published data is required. This review focuses on the molecular mechanisms and the kinetic parameters of anthocyanin degradation during heating, both in extracts and real food matrices. Several kinetic models (Arrhenius, Eyring, Ball) of anthocyanin degradation were studied. Crude extracts deliver more thermally stable anthocyanins than purified ones. A different anthocyanin behavior pattern within real food products subjected to thermal processing has been observed due to interactions with some nutrients (proteins, polysaccharides). The most recent studies on the stabilization of anthocyanins by linkages to other molecules using classical and innovative methods are summarized. Ensuring appropriate thermal conditions for processing anthocyanin-rich food will allow a rational design for the future development of stable functional products, which retain these bioactive molecules and their functionalities to a great extent.

Quinoline: an attractive scaffold in drug design

2021 ◽  
Vol 21 ◽  
Author(s):  
Lucas F. E. Moor ◽  
Thatyana R. A. Vasconcelos ◽  
Raisa da R. Reis ◽  
Ligia S. S. Pinto ◽  
Thamires M. da Costa
Keyword(s):  
Side Effects ◽  
Drug Design ◽  
Heterocyclic Compounds ◽  
Rational Design ◽  
Medicinal Chemistry ◽  
Biological Activities ◽  
Bioactive Molecules ◽  
Pharmacological Properties ◽  
Important Group ◽  
Wide Range

: Quinoline and its derivatives comprise an important group of heterocyclic compounds that exhibits a wide range of pharmacological properties such as antibacterial, antiviral, anticancer, antiparasitic, anti-Alzheimer and anticholesterol. In fact, the quinoline nucleus is found in the structure of many drugs and in rational design in medicinal chemistry for the discovery of novel bioactive molecules. Persistent efforts have been made over the years to develop novel congeners with superior biological activities and minimal potential for undesirable side effects. This review highlights some discoveries on the development of quinoline-based compounds in recent years (2013-2019) focusing on their biological activities, including anticancer, antitubercular, antimalarial, anti-ZIKV, anti-DENV, anti-Leishmania and anti-Alzheimer’s disease.

Rational Design and Development of a Lit-active Photoswitchable Inhibitor Targeting CENP-E

2021 ◽  
Author(s):  
Kazuya Matsuo ◽  
Nobuyuki Tamaoki
Keyword(s):  
Rational Design ◽  
Photochemical Reactions ◽  
Bioactive Molecules ◽  
Design And Development ◽  
Azobenzene Derivatives

In the emerging field of photopharmacology, synthetic photoswitches based on reversible photochemical reactions are fused to bioactive molecules. Azobenzene derivatives, which can undergo trans-cis photoisomerization, are typical photoswitches. Most azobenzene-based...

scholarly journals Bioinformatics inspiring peptides from toxins as a new alternative in obesity treatment

2021 ◽  
Vol 10 (14) ◽  
pp. e432101422057
Author(s):  
Ana Paula de Aráujo Boleti ◽  
Thiago Antonio Almeida Rodrigues ◽  
Maria Eduarda Freitas Biembengute ◽  
Lincoln Takashi Hota Mukoyama ◽  
Ludovico Migliolo
Keyword(s):  
Side Effects ◽  
Rational Design ◽  
Malignant Tumors ◽  
Treatment Options ◽  
High Body Mass Index ◽  
Lifestyle Changes ◽  
The Body ◽  
Bioactive Molecules ◽  
Nutritional Disorder ◽  
Treatment Of Obesity

Obesity is a nutritional disorder caused by the excessive accumulation of white adipose tissue (WAT) in the body, which is characterized by a high body mass index and interferes with the body's energy balance. Obesity is a major risk factor for a number of different diseases, such as type 2 diabetes, cardiovascular disease, hypertension, fatty liver disease and some malignant tumors. The treatment of obesity primarily focuses on diet and physical exercise; when lifestyle changes fail, drugs and surgery will be considered as treatment options. At present, a number of so‑called anti‑obesity drugs have been developed, which affect digestion and absorption. These drugs can produce significant weight loss in the individual; however, some patients are unwilling to receive this type of treatment, due to side effects such as insomnia, hypertension and dizziness. This perspective shows that rational design is an alternative methodology based on native bioactive molecules for the development of analogous compounds, improved from the point of view of efficiency and side effects. We also show that the modification of peptides from animal toxins can be an interesting alternative in the treatment of obesity, since peptides from toxins have already shown significant anti-inflammatory effects.

scholarly journals Synthesis and Evaluation of Chalcone-Quinoline Based Molecular Hybrids as Potential Anti-Malarial Agents

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4093
Author(s):  
Bonani Vinindwa ◽  
Godwin Akpeko Dziwornu ◽  
Wayiza Masamba
Keyword(s):  
Drug Discovery ◽  
Side Effects ◽  
Rational Design ◽  
Bioactive Molecules ◽  
Molecular Hybridization ◽  
Hybrid Compound ◽  
Expected Outcome ◽  
New Chemical Entities ◽  
Ic50 Values ◽  
Molecular Hybrids

Molecular hybridization is a drug discovery strategy that involves the rational design of new chemical entities by the fusion (usually via a covalent linker) of two or more drugs, both active compounds and/or pharmacophoric units recognized and derived from known bioactive molecules. The expected outcome of this chemical modification is to produce a new hybrid compound with improved affinity and efficacy compared to the parent drugs. Additionally, this strategy can result in compounds presenting modified selectivity profiles, different and/or dual modes of action, reduced undesired side effects and ultimately lead to new therapies. In this study, molecular hybridization was used to generate new molecular hybrids which were tested against the chloroquine sensitive (NF54) strain of P. falciparum. To prepare the new molecular hybrids, the quinoline nucleus, one of the privileged scaffolds, was coupled with various chalcone derivatives via an appropriate linker to produce a total of twenty-two molecular hybrids in 11%–96% yield. The synthesized compounds displayed good antiplasmodial activity with IC50 values ranging at 0.10–4.45 μM.

Rational Design of Multifunctional Hetero-Hexameric Proteins for Hydrogel Formation and Controlled Delivery of Bioactive Molecules

2014 ◽  
Vol 3 (11) ◽  
pp. 1804-1811 ◽  
Author(s):  
Xiaoli Zhang ◽  
Hao Zhou ◽  
Ying Xie ◽  
Chunhua Ren ◽  
Dan Ding ◽  
...  
Keyword(s):  
Rational Design ◽  
Controlled Delivery ◽  
Bioactive Molecules ◽  
Hydrogel Formation

Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes

2021 ◽  
Vol 23 (1) ◽  
pp. 219-228
Author(s):  
Nabanita Saikia ◽  
Mohamed Taha ◽  
Ravindra Pandey
Keyword(s):  
Nucleic Acid ◽  
Boron Nitride ◽  
Nucleic Acids ◽  
Dynamic Stability ◽  
Peptide Nucleic Acid ◽  
Rational Design ◽  
Peptide Nucleic Acids ◽  
Boron Nitride Nanotubes ◽  
Molecular Hybrids ◽  
Single Wall Nanotubes

The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.

Optimizing electron density of nickel sulfide electrocatalysts through sulfur vacancy engineering for alkaline hydrogen evolution

2020 ◽  
Vol 8 (35) ◽  
pp. 18207-18214
Author(s):  
Dongbo Jia ◽  
Lili Han ◽  
Ying Li ◽  
Wenjun He ◽  
Caichi Liu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Electron Density ◽  
Rational Design ◽  
Nickel Sulfide ◽  
Catalytic Performance ◽  
Sulfide Catalysts ◽  
Sulfur Vacancy

A novel, rational design for porous S-vacancy nickel sulfide catalysts with remarkable catalytic performance for alkaline HER.

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