Identification of Isosteric Replacements of Glycosyl Domain of Ligands by Data Mining

Abstract Biologically equivalent replacements of key moieties in molecule rationalizes scaffold hopping, patent busting or R-group enumeration, yet heavily depending upon the expert-defined space therefore is subjective and might be biased to the chemistries they get used to. Most importantly, these explorations are often informatively incomplete since it is often confined within try-and-error cycle, only meaning what kind of substructures are suitable for the replacement occur, but fail to disclose the driving forces to support such interchanges. The Protein Data Bank (PDB) repository involving receptor-ligand interactional information reminds poorly exploited. However, manual screening the PDB become almost impossible to excavate the bioisosteric know-how with the exponentially increase of data. Therefore, a textual content parsing workflow is developed to automatedly mine local structural replacement (LSR) of specific structure. Taking the glycosyl domain for instance, a total of 41652 replacements that overlap on nucleotide ribose were identified and categorized based on their SMILE codes. Predominately ring system, such as aliphatic aromatic ring, yet amide and sulfonamide replacement also occurred. We believe these findings may enlighten medicinal chemists to design and optimize ligand structure using bioisosteric replacement strategy.

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The Role of AES and RC5 Algorithm: A Cryptosystem Model to Secure Information in the Image based Steganography along with Watermarking

Webology ◽

10.14704/web/v18si05/web18296 ◽

2021 ◽

Vol 18 (05) ◽

pp. 1158-1167

Author(s):

Jagadeesan S ◽

Mani C ◽

Sambasivam S ◽

Jaisankar P ◽

Sasikala S

Keyword(s):

Personal Information ◽

New Technology ◽

Cutting Edge ◽

New Method ◽

Know How ◽

Secure Information ◽

Information Confidentiality ◽

Textual Content ◽

As If

In the brand new technology of cutting-edge technological know-how and era is advanced day via way of means of day. The information confidentiality is danger everywhere in the global and it will increase rapidly. Steganography and cryptography are very vital strategies applied in facts safety to cowl and steady mystery messages in transmitting facts. In this we launch, put in force and check a completely sole technique that can be used as a steady and extraordinarily budget friendly technique {of facts|of knowledge|} interest in addition to information extracting (Jagadeesan, S., 2020). Some efficiency parameters are going to be thru an test received and in comparison with opportunity current approaches parameters to show the efficiency of the deliberate technique. Here we proposes a brand new method to hiding the information the use of steganography strategies primarily based totally on AES and RC5 set of rules cryptosystem. The word Steganography is the splendor of hiding mystery information in the back of the photos, videos, sound and textual content to cowl the name of the game communication. Cryptosystem is the system which given our technique extra perfection. The visible first-class of the quilt photo certainly nice, nobody can consider it how personal information are transmitted the use of this technique. This suggest technique and set of rules ability is exceedingly bendy than different posted set of rules. The AES and RC5 set of rules has no more difficulty and it looks as if thoroughly to hiding the personal information.

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Repurposing of Drugs Targeted Against COVID-19 Spike Receptor for Treatment: An In silico Approach

Biointerface Research in Applied Chemistry ◽

10.33263/briac115.1374013753 ◽

2021 ◽

Vol 11 (5) ◽

pp. 13740-13753

Keyword(s):

Rna Viruses ◽

Neurological Diseases ◽

Data Bank ◽

Spike Protein ◽

The Novel ◽

Converting Enzyme ◽

Enzyme Protein ◽

Receptor Structure ◽

Ligand Structure ◽

Biological Field

An escalating pandemic by the novel SARS-CoV2 is spreading across the globe at a rate. An urgent need for therapy is needed. Initially, the virus appeared first in Wuhan, China, and later approximately in 187 countries worldwide. Coronaviruses are causative of respiratory as well as neurological diseases in humans. The novel zoonotic disease-causing coronaviruses are single-stranded RNA viruses. The coronavirus's outer structure consists of spike protein made up of glycoproteins, which binds to ACE (Angiotensin Converting Enzyme) protein when infected in humans. In the current study, 37 compounds that are already used in the biological field as anti-viral compounds are observed with bioinformatics tools. The repurposing drugs are docked against the spike receptor by molecular Docking. The ligand structure and the receptor structure are retrieved from Protein Data Bank. Patch dock server is an open freeware available for docking procedures. The results include acceleration and score of matched properties showing the feasibility of working the drug against SARS-nCoV. For the visualization of the final docked product, PyMOL and RasWin software’s are used. The scores of each ligand docked against the receptor show the compatibility working against the COVID-19 disease.

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Bioisosteric replacement strategy for the synthesis of 1-azacyclic compounds with high affinity for the central nicotinic cholinergic receptors

Bioorganic & Medicinal Chemistry ◽

10.1016/s0968-0896(00)00063-8 ◽

2000 ◽

Vol 8 (6) ◽

pp. 1443-1450 ◽

Cited By ~ 14

Author(s):

Preben H. Olesen ◽

Janne E. Tønder ◽

John Bondo Hansen ◽

Holger C. Hansen ◽

Karin Rimvall

Keyword(s):

Cholinergic Receptors ◽

Replacement Strategy ◽

Nicotinic Cholinergic Receptors ◽

High Affinity ◽

Bioisosteric Replacement

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During Pandemic COVID-19, the High-Reliability Organization (HRO) Identifies Maladaptive Stress Behaviors: The Stress-Fear-Threat Cascade

Neonatology Today ◽

10.51362/neonatology.today/2020111511113124 ◽

2020 ◽

Vol 15 (11) ◽

pp. 113-124 ◽

Cited By ~ 3

Author(s):

Daved van Stralen ◽

Thomas Mercer

Keyword(s):

Stress Management ◽

Stress Reduction ◽

Anger Management ◽

Driving Forces ◽

High Reliability ◽

Cognitive Capacity ◽

Organizational Characteristic ◽

High Reliability Organization ◽

Know How ◽

Stress Behaviors

Stress has become an organizational characteristic. Organizations work toward stress reduction, seek stress management, increase cognitive capacity, attend to our mindfulness, and refer staff for anger management. The HRO acknowledges that stress, fear, and threat are natural elements of dangerous work. They are integral to and support actions when we do not know how events will resolve. Rather than compartmentalizing stress fear and threat, the HRO harnesses these driving forces to initiate engagement and support the resilience necessary to maintain enactment. For this to occur, we must identify unrecognized stress for its deleterious effects on performance. As we accomplish this, the organization can harness this energy to resolve the original stimuli while achieving an acceptable, if not desirable, end-state. The stress-fear-threat cascade enables us to engage uncertainty and threat, but without neuromodulation, the same cascade can cause more damage than the inciting event.

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Bioisosteric Replacement as a Tool in Anti-HIV Drug Design

Pharmaceuticals ◽

10.3390/ph13030036 ◽

2020 ◽

Vol 13 (3) ◽

pp. 36 ◽

Cited By ~ 2

Author(s):

Alexej Dick ◽

Simon Cocklin

Keyword(s):

Drug Design ◽

Chemical Space ◽

Experimental Therapeutics ◽

Scaffold Hopping ◽

Bioisosteric Replacement ◽

Hiv Drugs ◽

Anti Hiv ◽

Hiv 1

Bioisosteric replacement is a powerful tool for modulating the drug-like properties, toxicity, and chemical space of experimental therapeutics. In this review, we focus on selected cases where bioisosteric replacement and scaffold hopping have been used in the development of new anti-HIV-1 therapeutics. Moreover, we cover field-based, computational methodologies for bioisosteric replacement, using studies from our group as an example. It is our hope that this review will serve to highlight the utility and potential of bioisosteric replacement in the continuing search for new and improved anti-HIV drugs.

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PROSPECTS FOR EXPANDING SOUTH KOREA-UZBEKISTAN INVESTMENT COOPERATION

10.37547/ocl-01-01 ◽

2021 ◽

Author(s):

Golibjon YOZIEV ◽

Keyword(s):

Foreign Direct Investment ◽

South Korea ◽

Foreign Investment ◽

Direct Investment ◽

Driving Forces ◽

Regulatory Reform ◽

Investment Policy ◽

Know How ◽

Regulatory Constraints ◽

The Republic

More and more countries are seeking to liberalize their economies to attract foreign direct investment (FDI) flows. In this regard, the most important question for these countries is not only to reform, but also how to carry out reforms. In this regard, the Korean experience is a particularly interesting example. Because its reforms, which began in the 1990s, were rapid and farreaching. The purpose of this study is to study deeply the experience of the Republic of Korea in attracting foreign direct investment. By studying the Korean experience, we will try to find answers to the questions: What were the main obstacles and what were the main driving forces? How did FDI liberalization compare with other reforms (trade and regulatory reform, foreign investment policy)? Understanding the Korean experience is useful for other countries, especially for Uzbekistan, which still has high levels of regulatory constraints, as measured by the FDI Index. In recent years, Uzbekistan has been striving to attract more investment and realizes that it is necessary to reform its investment regime, but does not know how best to proceed.

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Thermodynamic descriptors, profiles and driving forces in membrane receptor-ligand interactions

Journal of Receptors and Signal Transduction ◽

10.3109/10799893.2010.515594 ◽

2010 ◽

Vol 30 (6) ◽

pp. 454-468 ◽

Cited By ~ 1

Author(s):

Vladimir Pliska

Keyword(s):

Driving Forces ◽

Membrane Receptor ◽

Receptor Ligand ◽

Ligand Interactions

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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

Molecular Informatics ◽

10.1002/minf.201000019 ◽

2010 ◽

Vol 29 (5) ◽

pp. 366-385 ◽

Cited By ~ 108

Author(s):

Sarah R. Langdon ◽

Peter Ertl ◽

Nathan Brown

Keyword(s):

Scaffold Hopping ◽

Bioisosteric Replacement ◽

Lead Generation

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Entropy and Thermodynamics in Biomolecular Simulation

Handbook of Research on Systems Biology Applications in Medicine ◽

10.4018/978-1-60566-076-9.ch041 ◽

2009 ◽

pp. 731-758

Author(s):

Jorge Numata

Keyword(s):

Physical Chemistry ◽

Protein Folding ◽

Driving Forces ◽

Medical Applications ◽

Energy Functions ◽

Receptor Ligand ◽

Rigorous Treatment ◽

Biomolecular Modeling ◽

Biomolecular Simulation ◽

Hiv 1

Thermodynamics is one of the best established notions in science. Some recent work in biomolecular modeling has sacrificed its rigor in favor of trendy empirical methods. Even in cases where physicsbased energy functions are used, entropy is forgotten or left “for later versions”. This text gives an overview of the utility of a more rigorous treatment of thermodynamics at the molecular level in order to understand protein folding and receptor-ligand binding. An intuitive understanding of thermodynamics is conveyed: enthalpy is the quantity of energy, while entropy stands for its quality. Recent advances in entropy estimation from information theory and physical chemistry are outlined as they apply to biological thermodynamics. The different enthalpic, entropic, and kinetic driving forces behind protein folding and binding are detailed. Finally, some medical applications enabled by an understanding of the free energy folding funnel concept are outlined, such as HIV-1 protease folding inhibitors.

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