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Journal articles on the topic 'Rational design of therapeutic drugs'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Dhal, Pradeep K., Chad C. Huval, and S. Randall Holmes-Farley. "Biologically active polymeric sequestrants: Design, synthesis, and therapeutic applications." Pure and Applied Chemistry 79, no. 9 (2007): 1521–30. http://dx.doi.org/10.1351/pac200779091521.

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In recent years, functional polymers exhibiting inherently biological activities have been receiving increasing attention as polymer-based human therapeutic agents. These polymeric drugs exhibit unique pharmaceutical properties that are fundamentally different from their traditional small-molecule counterparts. However, unlike polymeric drug delivery systems, examples of polymers possessing intrinsically therapeutic properties are relatively scarce. By virtue of their high-molecular-weight characteristics, these polymeric drugs can be confined to the gastrointestinal (GI) tract, where they can

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2

Marshall, Shannon A., Greg A. Lazar, Arthur J. Chirino, and John R. Desjarlais. "Rational design and engineering of therapeutic proteins." Drug Discovery Today 8, no. 5 (2003): 212–21. http://dx.doi.org/10.1016/s1359-6446(03)02610-2.

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Makrynitsa, Garyfallia I., Aikaterini A. Zompra, Aikaterini I. Argyriou, Georgios A. Spyroulias, and Stavros Topouzis. "Therapeutic Targeting of the Soluble Guanylate Cyclase." Current Medicinal Chemistry 26, no. 15 (2019): 2730–47. http://dx.doi.org/10.2174/0929867326666190108095851.

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The soluble guanylate cyclase (sGC) is the physiological sensor for nitric oxide and alterations of its function are actively implicated in a wide variety of pathophysiological conditions. Intense research efforts over the past 20 years have provided significant information on its regulation, culminating in the rational development of approved drugs or investigational lead molecules, which target and interact with sGC through novel mechanisms. However, there are numerous questions that remain unanswered. Ongoing investigations, with the critical aid of structural chemistry studies, try to furt

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Déléris, Gérard. "Use of Organosilicon Compounds towards the Rational Design of Antiparasitic and Antiviral Drugs." Metal-Based Drugs 2, no. 3 (1995): 143–51. http://dx.doi.org/10.1155/mbd.1995.143.

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One of the major problems met for the conception of antiviral or antiparasitic drugs is to reach a high level of selectivity towards the pathogenic agent versus the host. We shall describe two synthetic approaches where main group organometallics have been used towards this goal. A series of nucleoside sila-analogues was synthesized as potential therapeutic agents designed to inhibit HIV Reverse Transcriptase. In a second approach novel organosilicon derivatives have been synthesized as mimics of antisense oligonucleotides.Infectious agents, namely viruses or parasites, more or less use cellul

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Zhong, Xiaotian, and Aaron M. D’Antona. "Recent Advances in the Molecular Design and Applications of Multispecific Biotherapeutics." Antibodies 10, no. 2 (2021): 13. http://dx.doi.org/10.3390/antib10020013.

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Recombinant protein-based biotherapeutics drugs have transformed clinical pipelines of the biopharmaceutical industry since the launch of recombinant insulin nearly four decades ago. These biologic drugs are structurally more complex than small molecules, and yet share a similar principle for rational drug discovery and development: That is to start with a pre-defined target and follow with the functional modulation with a therapeutic agent. Despite these tremendous successes, this “one target one drug” paradigm has been challenged by complex disease mechanisms that involve multiple pathways a

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Doudican, Nicole A., Shireen Vali, Shweta Kapoor, et al. "Rational Design of a Therapeutic Program for Multiple Myeloma Using a Strategy of Drug Repurposing and Combination Therapy." Blood 120, no. 21 (2012): 5022. http://dx.doi.org/10.1182/blood.v120.21.5022.5022.

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Abstract Abstract 5022 Background: The extremely long development time and low success rate for new drug development programs has translated into limited clinical options in the treatment of cancer. The challenge is further compounded by drug resistance seen in clinical settings for approved standard of care therapeutic options like chemotherapy and targeted drugs like Bortezomib in Multiple Myeloma (MM). This has accelerated the need for initiatives and strategies which promote innovation but drastically reduce drug development failures through prediction of clinical outcomes. We present here

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Ramírez, David, Rafael Zúñiga, Guierdy Concha, and Leandro Zúñiga. "HCN Channels: New Therapeutic Targets for Pain Treatment." Molecules 23, no. 9 (2018): 2094. http://dx.doi.org/10.3390/molecules23092094.

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Hyperpolarization-activated cyclic nucleotide-gated (HCN) channels are highly regulated proteins which respond to different cellular stimuli. The HCN currents (Ih) mediated by HCN1 and HCN2 drive the repetitive firing in nociceptive neurons. The role of HCN channels in pain has been widely investigated as targets for the development of new therapeutic drugs, but the comprehensive design of HCN channel modulators has been restricted due to the lack of crystallographic data. The three-dimensional structure of the human HCN1 channel was recently reported, opening new possibilities for the rationa

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Ning, Lin, Bifang He, Peng Zhou, Ratmir Derda, and Jian Huang. "Molecular Design of Peptide-Fc Fusion Drugs." Current Drug Metabolism 20, no. 3 (2019): 203–8. http://dx.doi.org/10.2174/1389200219666180821095355.

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Background:Peptide-Fc fusion drugs, also known as peptibodies, are a category of biological therapeutics in which the Fc region of an antibody is genetically fused to a peptide of interest. However, to develop such kind of drugs is laborious and expensive. Rational design is urgently needed.Methods:We summarized the key steps in peptide-Fc fusion technology and stressed the main computational resources, tools, and methods that had been used in the rational design of peptide-Fc fusion drugs. We also raised open questions about the computer-aided molecular design of peptide-Fc.Results:The design

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Georgiou, Nikitas, Vasileios K. Gkalpinos, Spyridon D. Katsakos, Stamatia Vassiliou, Andreas G. Tzakos, and Thomas Mavromoustakos. "Rational Design and Synthesis of AT1R Antagonists." Molecules 26, no. 10 (2021): 2927. http://dx.doi.org/10.3390/molecules26102927.

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Hypertension is one of the most common diseases nowadays and is still the major cause of premature death despite of the continuous discovery of novel therapeutics. The discovery of the Renin Angiotensin System (RAS) unveiled a path to develop efficient drugs to fruitfully combat hypertension. Several compounds that prevent the Angiotensin II hormone from binding and activating the AT1R, named sartans, have been developed. Herein, we report a comprehensive review of the synthetic paths followed for the development of different sartans since the discovery of the first sartan, Losartan.

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Chibale, Kelly. "Economic drug discovery and rational medicinal chemistry for tropical diseases." Pure and Applied Chemistry 77, no. 11 (2005): 1957–64. http://dx.doi.org/10.1351/pac200577111957.

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In order to fulfill research objectives around target-based drug discovery in the field of anti-infective agents that are prevalent mainly in poor Third World countries, selection of biological and chemical targets is guided by economic drug discovery and rational medicinal chemistry. Selection of biological targets of therapeutic relevance in multiple disease-causing organisms, as well as the use of natural products and existing drugs as chemical scaffolds for the discovery and design of novel therapeutics should be viable strategies underpinning drug discovery research in poor Third World co

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de Freitas Silva, Matheus, Kris Simone Tranches Dias, Vanessa Silva Gontijo, Cindy Juliet Cristancho Ortiz, and Claudio Viegas. "Multi-Target Directed Drugs as a Modern Approach for Drug Design Towards Alzheimer’s Disease: An Update." Current Medicinal Chemistry 25, no. 29 (2018): 3491–525. http://dx.doi.org/10.2174/0929867325666180111101843.

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Alzheimer’s disease (AD) is a progressive multifactorial neurodegenerative disorder. Currently, no effective treatment is available and this is due to multiple factors involved in pathophysiology and severity of AD. A recent approach for the rational design of new drug candidates, also called multitarget-directed ligands (MTDL) strategy, has been used to develop a variety of hybrid compounds capable to act simultaneously in diverse biological targets. The discovery of drug candidates capable of targeting multiple factors involved in AD pathogenesis would greatly facilitate in improving therape

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Popova, Tatyana V., Inna A. Pyshnaya, Olga D. Zakharova, et al. "Rational Design of Albumin Theranostic Conjugates for Gold Nanoparticles Anticancer Drugs: Where the Seed Meets the Soil?" Biomedicines 9, no. 1 (2021): 74. http://dx.doi.org/10.3390/biomedicines9010074.

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Multifunctional gold nanoparticles (AuNPs) may serve as a scaffold to integrate diagnostic and therapeutic functions into one theranostic system, thereby simultaneously facilitating diagnosis and therapy and monitoring therapeutic responses. Herein, albumin-AuNP theranostic agents have been obtained by conjugation of an anticancer nucleotide trifluorothymidine (TFT) or a boron-neutron capture therapy drug undecahydro-closo-dodecaborate (B12H12) to bimodal human serum albumin (HSA) followed by reacting of the albumin conjugates with AuNPs. In vitro studies have revealed a stronger cytotoxicity

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Camargo-Ayala, Lorena, Luis Prent-Peñaloza, Mauricio Bedoya, Margarita Gutiérrez, and Wendy González. "Rational Design, Synthesis, and In-Silico Evaluation of Homologous Local Anesthetic Compounds as TASK-1 Channel Blockers." Chemistry Proceedings 3, no. 1 (2020): 67. http://dx.doi.org/10.3390/ecsoc-24-08416.

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Advances in different technological and scientific fields have led to the development of tools that allow the design of drugs in a rational way, using defined therapeutic targets, and through simulations that offer a molecular view of the ligand–receptor interactions, giving precise information for the design and synthesis of new compounds. Ion channels are of great relevance as therapeutic targets since they play roles in different pathologies. Several ion channels are expressed in the atria and constitute a therapeutic target for the treatment of atrial fibrillation (AF), the most common typ

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Wang, Ying, and Jen-Fu Chiu. "Proteomic Approaches in Understanding Action Mechanisms of Metal-Based Anticancer Drugs." Metal-Based Drugs 2008 (July 22, 2008): 1–9. http://dx.doi.org/10.1155/2008/716329.

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Medicinal inorganic chemistry has been stimulating largely by the success of the anticancer drug, cisplatin. Various metal complexes are currently used as therapeutic agents (e.g., Pt, Au, and Ru) in the treatment of malignant diseases, including several types of cancers. Understanding the mechanism of action of these metal-based drugs is for the design of more effective drugs. Proteomic approaches combined with other biochemical methods can provide comprehensive understanding of responses that are involved in metal-based anticancer drugs-induced cell death, including insights into cytotoxic e

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Neville, Nolan, and Zongchao Jia. "Approaches to the Structure-Based Design of Antivirulence Drugs: Therapeutics for the Post-Antibiotic Era." Molecules 24, no. 3 (2019): 378. http://dx.doi.org/10.3390/molecules24030378.

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The alarming rise of multidrug-resistant bacterial strains, coupled with decades of stagnation in the field of antibiotic development, necessitates exploration of new therapeutic approaches to treat bacterial infections. Targeting bacterial virulence is an attractive alternative to traditional antibiotics in that this approach disarms pathogens that cause human diseases, without placing immediate selective pressure on the target bacterium or harming commensal species. The growing number of validated virulence protein targets for which structural information has been obtained, along with advanc

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W. Muregi, Francis. "Antimalarial Drugs and their Useful Therapeutic Lives: Rational Drug Design Lessons from Pleiotropic Action of Quinolines and Artemisinins." Current Drug Discovery Technologies 7, no. 4 (2010): 280–316. http://dx.doi.org/10.2174/157016310793360693.

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Fontan, Lorena, Rebecca Goldstein, Gabriella Casalena, et al. "Identification of MALT1 feedback mechanisms enables rational design of potent antilymphoma regimens for ABC-DLBCL." Blood 137, no. 6 (2021): 788–800. http://dx.doi.org/10.1182/blood.2019004713.

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Abstract MALT1 inhibitors are promising therapeutic agents for B-cell lymphomas that are dependent on constitutive or aberrant signaling pathways. However, a potential limitation for signal transduction–targeted therapies is the occurrence of feedback mechanisms that enable escape from the full impact of such drugs. Here, we used a functional genomics screen in activated B-cell–like (ABC) diffuse large B-cell lymphoma (DLBCL) cells treated with a small molecule irreversible inhibitor of MALT1 to identify genes that might confer resistance or enhance the activity of MALT1 inhibition (MALT1i). W

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Szabat, Marta, Dagny Lorent, Tomasz Czapik, Maria Tomaszewska, Elzbieta Kierzek, and Ryszard Kierzek. "RNA Secondary Structure as a First Step for Rational Design of the Oligonucleotides towards Inhibition of Influenza A Virus Replication." Pathogens 9, no. 11 (2020): 925. http://dx.doi.org/10.3390/pathogens9110925.

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Influenza is an important research subject around the world because of its threat to humanity. Influenza A virus (IAV) causes seasonal epidemics and sporadic, but dangerous pandemics. A rapid antigen changes and recombination of the viral RNA genome contribute to the reduced effectiveness of vaccination and anti-influenza drugs. Hence, there is a necessity to develop new antiviral drugs and strategies to limit the influenza spread. IAV is a single-stranded negative sense RNA virus with a genome (viral RNA—vRNA) consisting of eight segments. Segments within influenza virion are assembled into v

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Starnowska-Sokół, Joanna, and Barbara Przewłocka. "Multifunctional Opioid-Derived Hybrids in Neuropathic Pain: Preclinical Evidence, Ideas and Challenges." Molecules 25, no. 23 (2020): 5520. http://dx.doi.org/10.3390/molecules25235520.

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When the first- and second-line therapeutics used to treat neuropathic pain (NP) fail to induce efficient analgesia—which is estimated to relate to more than half of the patients—opioid drugs are prescribed. Still, the pathological changes following the nerve tissue injury, i.a. pronociceptive neuropeptide systems activation, oppose the analgesic effects of opiates, enforcing the use of relatively high therapeutic doses in order to obtain satisfying pain relief. In parallel, the repeated use of opioid agonists is associated with burdensome adverse effects due to compensatory mechanisms that ar

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Singla, Rajeev K., and Bairong Shen. "In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes." Current Drug Metabolism 21, no. 10 (2020): 768–77. http://dx.doi.org/10.2174/1389200221999200901202945.

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Background: As a metabolic and lifestyle disorder, diabetes mellitus poses a prodigious health risk. Out of the many key targets, DPP-IV is one of the very imperative therapeutic targets for the treatment of diabetic patients. Methods: In our current study, we have done the in silico simulations of ADME-T properties for naturally originated potent DPP-IV inhibitors like quinovic acid, stigmasterol, quinovic acid-3-beta-D-glycopyranoside, zygophyloside E, and lupeol. Structural topographies associated with different pharmacokinetic properties have been systematically assessed. Results: Glycosyl

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ALSHAKHSHIR, SAMI MUSTAFA, SYED AZHAR SYED SULAIMAN, MAHMOUD SADI ALHADDAD, and MOHD PAZUDIN. "THE RATIONALITY OF DRUG PRESCRIPTIONS AT THE GYNAECOLOGY DEPARTMENT IN A TERTIARY CARE TEACHING HOSPITAL IN KELANTAN." Malaysian Journal of Pharmaceutical Sciences 19, no. 1 (2021): 29–44. http://dx.doi.org/10.21315/mjps2021.19.1.3.

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The aim of this study is to assess the rational prescribing pattern of drugs for pregnant women using World Health Organization (WHO)/International Network for Rational Use of Drugs (INRUD) core drug prescribing indicators. A one-year retrospective research design from (October 2016–September 2017) was used to review pregnant women prescriptions from their medical records at Hospital Universiti Sains Malaysia (HUSM). A structured data collection form using WHO/INRUD document on prescribing indicators was used. Data was sorted and categorised according to the US Food and Drug Administration (US

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Robinson, Emma. "Psychopharmacology: From serendipitous discoveries to rationale design, but what next?" Brain and Neuroscience Advances 2 (January 2018): 239821281881262. http://dx.doi.org/10.1177/2398212818812629.

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Psychopharmacology really developed as a discipline from the mid-20th century with the discovery of a number of new classes of psychoactive drugs which could modify behaviour. These drugs were discovered as a consequence of clinical observations of patients, often being treated for other conditions. These serendipitous discoveries were the start of an era of drug development which has led to the antidepressants, antipsychotics, anxiolytics and mood stabilisers used today. Subsequent research focused on understanding why these drugs were effective, and used this information to develop a second

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Gackowski, Marcin, Marcin Koba, Robert Pluskota, Emilia Daghir-Wojtkowiak, Paulina Szatkowska-Wandas, and Stefan Kruszewski. "Pharmacological classification of anticancer drugs applying chromatographic retention data and chemometric analysis." Chemical Papers 75, no. 1 (2020): 265–78. http://dx.doi.org/10.1007/s11696-020-01301-3.

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AbstractThe combination of chromatography and chemometrics has been introduced in order to provide information about drug analytes, biological macromolecules, the stationary phase, whose properties are related to molecular pharmacology and rational drug design. In this work a pharmacological classification was made in order to find strategy for predicting an activity of anticancer drugs. Principal Component Analysis (PCA) method has been employed to build some relationship models between the following: lipophilicity parameters of selected antitumor drugs obtained by chromatographic analysis, s

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García-Nafría, Javier, and Christopher G. Tate. "Cryo-Electron Microscopy: Moving Beyond X-Ray Crystal Structures for Drug Receptors and Drug Development." Annual Review of Pharmacology and Toxicology 60, no. 1 (2020): 51–71. http://dx.doi.org/10.1146/annurev-pharmtox-010919-023545.

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Electron cryo-microscopy (cryo-EM) has revolutionized structure determination of membrane proteins and holds great potential for structure-based drug discovery. Here we discuss the potential of cryo-EM in the rational design of therapeutics for membrane proteins compared to X-ray crystallography. We also detail recent progress in the field of drug receptors, focusing on cryo-EM of two protein families with established therapeutic value, the γ-aminobutyric acid A receptors (GABAARs) and G protein–coupled receptors (GPCRs). GABAARs are pentameric ion channels, and cryo-EM structures of physiolog

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Kohli, Manish, Rui Qin, Rafael Jimenez, and Scott M. Dehm. "Biomarker-Based Targeting of the Androgen-Androgen Receptor Axis in Advanced Prostate Cancer." Advances in Urology 2012 (2012): 1–14. http://dx.doi.org/10.1155/2012/781459.

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Recent therapeutic advances for managing advanced prostate cancer include the successful targeting of the androgen-AR axis with several new drugs in castrate resistant prostate cancer including abiraterone acetate and enzalutamide (MDV3100). This translational progress from “bench to bed-side” has resulted in an enlarging repertoire of novel and traditional drug choices now available for use in advanced prostate cancer therapeutics, which has had a positive clinical impact in prolonging longevity and quality of life of advanced prostate cancer patients. In order to further the clinical utility

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Ahmad, Javed, Ameeduzzafar, Mohammad Z. Ahmad, and Habban Akhter. "Surface-Engineered Cancer Nanomedicine: Rational Design and Recent Progress." Current Pharmaceutical Design 26, no. 11 (2020): 1181–90. http://dx.doi.org/10.2174/1381612826666200214110645.

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: Cancer is highly heterogeneous in nature and characterized by abnormal, uncontrolled cells’ growth. It is responsible for the second leading cause of death in the world. Nanotechnology is explored profoundly for sitespecific delivery of cancer chemotherapeutics as well as overcome multidrug-resistance (MDR) challenges in cancer. The progress in the design of various smart biocompatible materials (such as polymers, lipids and inorganic materials) has now revolutionized the area of cancer research for the rational design of nanomedicine by surface engineering with targeting ligands. The small

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Halperin, Daniel M., J. Jack Lee, Cecile Gonzales Dagohoy, and James C. Yao. "Rational Clinical Experiment: Assessing Prior Probability and Its Impact on the Success of Phase II Clinical Trials." Journal of Clinical Oncology 33, no. 26 (2015): 2914–19. http://dx.doi.org/10.1200/jco.2015.61.4362.

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Purpose Despite a robust clinical trial enterprise and encouraging phase II results, the vast minority of oncologic drugs in development receive regulatory approval. In addition, clinicians occasionally make therapeutic decisions based on phase II data. Therefore, clinicians, investigators, and regulatory agencies require improved understanding of the implications of positive phase II studies. We hypothesized that prior probability of eventual drug approval was significantly different across GI cancers, with substantial ramifications for the predictive value of phase II studies. Methods We con

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Dey, Saborni, Vivek Sinha, and Poonam Kachhawa. "Prescribing trends in patients of the pain-clinic in a tertiary care teaching hospital, Hapur, Uttar Pradesh." Asian Journal of Medical Sciences 10, no. 4 (2019): 55–60. http://dx.doi.org/10.3126/ajms.v10i4.24214.

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Background: The drug utilization research is a significant constituent of medical audit which helps in monitoring, evaluating and building required modifications in the prescribing practices to attain a rational and cost effective medical care. Aims and Objective: The objective of this study was to evaluate drug utilization design of Nonsteroidal anti-inflammatory drugs (NSAIDs) in a tertiary care teaching hospital, SIMS, Hapur. Material and Methods: This prospective, observational study was conducted in the outpatients of the Pain clinic during six months period to evaluate the pr

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Morales-Navarro, Samuel, Luis Prent-Peñaloza, Yeray A. Rodríguez Núñez, et al. "Theoretical and Experimental Approaches Aimed at Drug Design Targeting Neurodegenerative Diseases." Processes 7, no. 12 (2019): 940. http://dx.doi.org/10.3390/pr7120940.

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In recent years, green chemistry has been strengthening, showing how basic and applied sciences advance globally, protecting the environment and human health. A clear example of this evolution is the synergy that now exists between theoretical and computational methods to design new drugs in the most efficient possible way, using the minimum of reagents and obtaining the maximum yield. The development of compounds with potential therapeutic activity against multiple targets associated with neurodegenerative diseases/disorders (NDD) such as Alzheimer’s disease is a hot topic in medical chemistr

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Vernieri, Ermelinda, Isabel Gomez-Monterrey, Ciro Milite, et al. "Design, Synthesis, and Evaluation of New Tripeptides as COX-2 Inhibitors." Journal of Amino Acids 2013 (February 26, 2013): 1–7. http://dx.doi.org/10.1155/2013/606282.

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Cyclooxygenase (COX) is a key enzyme in the biosynthetic pathway leading to the formation of prostaglandins, which are mediators of inflammation. It exists mainly in two isoforms COX-1 and COX-2. The conventional nonsteroidal anti-inflammatory drugs (NSAIDs) have gastrointestinal side effects because they inhibit both isoforms. Recent data demonstrate that the overexpression of these enzymes, and in particular of cyclooxygenases-2, promotes multiple events involved in tumorigenesis; in addition, numerous studies show that the inhibition of cyclooxygenases-2 can delay or prevent certain forms o

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Gibbs, Morgan E., George T. Lountos, Rajesh Gumpena, and David S. Waugh. "Crystal structure of UDP-glucose pyrophosphorylase from Yersinia pestis, a potential therapeutic target against plague." Acta Crystallographica Section F Structural Biology Communications 75, no. 9 (2019): 608–15. http://dx.doi.org/10.1107/s2053230x19011154.

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Yersinia pestis, the causative agent of bubonic plague, is one of the most lethal pathogens in recorded human history. Today, the concern is the possible misuse of Y. pestis as an agent in bioweapons and bioterrorism. Current therapies for the treatment of plague include the use of a small number of antibiotics, but clinical cases of antibiotic resistance have been reported in some areas of the world. Therefore, the discovery of new drugs is required to combat potential Y. pestis infection. Here, the crystal structure of the Y. pestis UDP-glucose pyrophosphorylase (UGP), a metabolic enzyme imp

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Ribaudo, Giovanni, Marco Bortoli, Chiara Pavan, Giuseppe Zagotto, and Laura Orian. "Antioxidant Potential of Psychotropic Drugs: From Clinical Evidence to In Vitro and In Vivo Assessment and toward a New Challenge for in Silico Molecular Design." Antioxidants 9, no. 8 (2020): 714. http://dx.doi.org/10.3390/antiox9080714.

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Due to high oxygen consumption, the brain is particularly vulnerable to oxidative stress, which is considered an important element in the etiopathogenesis of several mental disorders, including schizophrenia, depression and dependencies. Despite the fact that it is not established yet whether oxidative stress is a cause or a consequence of clinic manifestations, the intake of antioxidant supplements in combination with the psychotropic therapy constitutes a valuable solution in patients’ treatment. Anyway, some drugs possess antioxidant capacity themselves and this aspect is discussed in this

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Aoki-Shioi, Narumi, Ayaka Ogura, Yoshifumi Zaitsu, Riku Thuthumi, Isao Kuraoka, and R. Manjunatha Kini. "Developing towards anti-venom drugs by endogenous inhibitor against the metalloproteinase induced hemorrhage; Rational design of drug and therapeutic potential for snakebite." Toxicon 177 (April 2020): S27. http://dx.doi.org/10.1016/j.toxicon.2019.12.023.

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Pinzi, Luca, Annachiara Tinivella, Luca Gagliardelli, Domenico Beneventano, and Giulio Rastelli. "LigAdvisor: a versatile and user-friendly web-platform for drug design." Nucleic Acids Research 49, W1 (2021): W326—W335. http://dx.doi.org/10.1093/nar/gkab385.

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Abstract Although several tools facilitating in silico drug design are available, their results are usually difficult to integrate with publicly available information or require further processing to be fully exploited. The rational design of multi-target ligands (polypharmacology) and the repositioning of known drugs towards unmet therapeutic needs (drug repurposing) have raised increasing attention in drug discovery, although they usually require careful planning of tailored drug design strategies. Computational tools and data-driven approaches can help to reveal novel valuable opportunities

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Lee, Hyun, Sang Lee, and Yong-Seok Heo. "Molecular Interactions of Antibody Drugs Targeting PD-1, PD-L1, and CTLA-4 in Immuno-Oncology." Molecules 24, no. 6 (2019): 1190. http://dx.doi.org/10.3390/molecules24061190.

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Cancer cells can evade immune surveillance through the molecular interactions of immune checkpoint proteins, including programmed death 1 (PD-1), PD-L1, and cytotoxic T lymphocyte-associated antigen 4 (CTLA-4). Since 2011, the FDA-approved antibody drugs ipilimumab (Yervoy®), nivolumab (Opdivo®), pembrolizumab (Keytruda®), cemiplimab (Libtayo®), atezolizumab (Tecentriq®), durvalumab (Imfinzi®), and avelumab (Bavencio®), which block the immune checkpoint proteins, have brought about a significant breakthrough in the treatment of a wide range of cancers, as they can induce durable therapeutic re

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Nabizadeh, Zahra, Zarrin Minuchehr, and Ali Akbar Shabani. "Rational Design of Hyper-glycosylated Human Chorionic Gonadotropin Analogs (A Bioinformatics Approach)." Letters in Drug Design & Discovery 17, no. 8 (2020): 1001–14. http://dx.doi.org/10.2174/1570180817666200225101938.

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Background: Protein pharmaceuticals routinely display a series of intrinsic physicochemical instabilities during their production and administration that can unfavorably affect their therapeutic effectiveness. Glycoengineering is one of the most desirable techniques to improve the attributes of therapeutic proteins. One aspect of glycoengineering is the rational manipulation of the peptide backbone to introduce new N-glycosylation consensus sequences (Asn-X-Ser/Thr, where X is any amino acid except proline). Methods: In this work, the amino acid sequence of human chorionic gonadotropin (hCG) w

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Singh, Harbinder, Jatinder Vir Singh, Kavita Bhagat, et al. "Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids." Bioorganic & Medicinal Chemistry 27, no. 16 (2019): 3477–510. http://dx.doi.org/10.1016/j.bmc.2019.06.033.

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Gauzy-Lazo, Laurence, Ingrid Sassoon, and Marie-Priscille Brun. "Advances in Antibody–Drug Conjugate Design: Current Clinical Landscape and Future Innovations." SLAS DISCOVERY: Advancing the Science of Drug Discovery 25, no. 8 (2020): 843–68. http://dx.doi.org/10.1177/2472555220912955.

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The targeted delivery of potent cytotoxic molecules into cancer cells is considered a promising anticancer strategy. The design of clinically effective antibody–drug conjugates (ADCs), in which biologically active drugs are coupled through chemical linkers to monoclonal antibodies, has presented challenges for pharmaceutical researchers. After 30 years of intensive research and development activities, only seven ADCs have been approved for clinical use; two have received fast-track designation and two breakthrough therapy designation from the Food and Drug Administration. There is continued in

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Heras, Beatriz L., Ángel Amesty, Ana Estévez-Braun, and Sonsoles Hortelano. "Metal Complexes of Natural Product Like-compounds with Antitumor Activity." Anti-Cancer Agents in Medicinal Chemistry 19, no. 1 (2019): 48–65. http://dx.doi.org/10.2174/1871520618666180420165821.

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Cancer continues to be one of the major causes of death worldwide. Despite many advances in the understanding of this complex disease, new approaches are needed to improve the efficacy of current therapeutic treatments against aggressive tumors. Natural products are one of the most consistently successful sources of drug leads. In recent decades, research activity into the clinical potential of this class of compounds in cancer has increased. Furthermore, a highly promising field is the use of metals and their complexes in the design and development of metal-based drugs for the treatment of ca

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Alarcón, Tomás, Josep Sardanyés, Antoni Guillamon, and Javier A. Menendez. "Bivalent chromatin as a therapeutic target in cancer: An in silico predictive approach for combining epigenetic drugs." PLOS Computational Biology 17, no. 6 (2021): e1008408. http://dx.doi.org/10.1371/journal.pcbi.1008408.

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Tumour cell heterogeneity is a major barrier for efficient design of targeted anti-cancer therapies. A diverse distribution of phenotypically distinct tumour-cell subpopulations prior to drug treatment predisposes to non-uniform responses, leading to the elimination of sensitive cancer cells whilst leaving resistant subpopulations unharmed. Few strategies have been proposed for quantifying the variability associated to individual cancer-cell heterogeneity and minimizing its undesirable impact on clinical outcomes. Here, we report a computational approach that allows the rational design of comb

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Herr, Sam, Josh Myers-Dean, Hunter Read, and Filip Jagodzinski. "PETRA: Drug Engineering via Rigidity Analysis." Molecules 25, no. 6 (2020): 1304. http://dx.doi.org/10.3390/molecules25061304.

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Rational drug design aims to develop pharmaceutical agents that impart maximal therapeutic benefits via their interaction with their intended biological targets. In the past several decades, advances in computational tools that inform wet-lab techniques have aided the development of a wide variety of new medicines with high efficacies. Nonetheless, drug development remains a time and cost intensive process. In this work, we have developed a computational pipeline for assessing how individual atoms contribute to a ligand’s effect on the structural stability of a biological target. Our approach

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Szabo, Sandor, Xiaoming Deng, Ganna Tolstanova, et al. "Angiogenic and Anti-Angiogenic Therapy for Gastrointestinal Ulcers: New Challenges for Rational Therapeutic Predictions and Drug Design." Current Pharmaceutical Design 17, no. 16 (2011): 1633–42. http://dx.doi.org/10.2174/138161211796197034.

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Vuckovic, Ziva, Patrick R. Gentry, Alice E. Berizzi, et al. "Crystal structure of the M5muscarinic acetylcholine receptor." Proceedings of the National Academy of Sciences 116, no. 51 (2019): 26001–7. http://dx.doi.org/10.1073/pnas.1914446116.

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The human M5muscarinic acetylcholine receptor (mAChR) has recently emerged as an exciting therapeutic target for treating a range of disorders, including drug addiction. However, a lack of structural information for this receptor subtype has limited further drug development and validation. Here we report a high-resolution crystal structure of the human M5mAChR bound to the clinically used inverse agonist, tiotropium. This structure allowed for a comparison across all 5 mAChR family members that revealed important differences in both orthosteric and allosteric sites that could inform the ration

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Near, Joseph A., and Bruce J. Martin. "Expanding course goals beyond disciplinary boundaries: physiology education in an undergraduate course on psychoactive drugs." Advances in Physiology Education 31, no. 2 (2007): 161–66. http://dx.doi.org/10.1152/advan.00058.2005.

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The topic of psychoactive drugs is one of inherent interest to college students. We used this insight to design and implement a multidisciplinary undergraduate course with psychoactive drugs as the central theme. The Medical Science of Psychoactive Drugs examines the biological mechanisms underlying all major effects of psychoactive drugs, including the effects on the brain and other organs and tissues. Physiological principles, molecular mechanisms, and genetic factors involved in drug-induced therapeutic and adverse effects are emphasized. The course is open to undergraduate students at all

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Nguyen, Phuong T., Kevin R. DeMarco, Igor Vorobyov, Colleen E. Clancy, and Vladimir Yarov-Yarovoy. "Structural basis for antiarrhythmic drug interactions with the human cardiac sodium channel." Proceedings of the National Academy of Sciences 116, no. 8 (2019): 2945–54. http://dx.doi.org/10.1073/pnas.1817446116.

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The human voltage-gated sodium channel, hNaV1.5, is responsible for the rapid upstroke of the cardiac action potential and is target for antiarrhythmic therapy. Despite the clinical relevance of hNaV1.5-targeting drugs, structure-based molecular mechanisms of promising or problematic drugs have not been investigated at atomic scale to inform drug design. Here, we used Rosetta structural modeling and docking as well as molecular dynamics simulations to study the interactions of antiarrhythmic and local anesthetic drugs with hNaV1.5. These calculations revealed several key drug binding sites for

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Amorim-Carmo, Bruno, Alessandra Daniele-Silva, Adriana M. S. Parente, et al. "Potent and Broad-Spectrum Antimicrobial Activity of Analogs from the Scorpion Peptide Stigmurin." International Journal of Molecular Sciences 20, no. 3 (2019): 623. http://dx.doi.org/10.3390/ijms20030623.

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Scorpion venom constitutes a rich source of biologically active compounds with high potential for therapeutic and biotechnological applications that can be used as prototypes for the design of new drugs. The aim of this study was to characterize the structural conformation, evaluate the antimicrobial activity, and gain insight into the possible action mechanism underlying it, for two new analog peptides of the scorpion peptide Stigmurin, named StigA25 and StigA31. The amino acid substitutions in the native sequence for lysine residues resulted in peptides with higher positive net charge and hy

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Chiin Lim, Ai, and Gerhardt Attard. "Improved Therapeutic Targeting of the Androgen Receptor: Rational Drug Design Improves Survival in Castration-Resistant Prostate Cancer." Current Drug Targets 14, no. 4 (2013): 408–19. http://dx.doi.org/10.2174/1389450111314040003.

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Spinello, Angelo, Silvia Martini, Federico Berti, et al. "Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer." European Journal of Medicinal Chemistry 168 (April 2019): 253–62. http://dx.doi.org/10.1016/j.ejmech.2019.02.045.

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Freedman, Morris. "Frontotemporal Dementia: Recommendations for Therapeutic Studies, Designs, and Approaches." Canadian Journal of Neurological Sciences / Journal Canadien des Sciences Neurologiques 34, S1 (2007): S118—S124. http://dx.doi.org/10.1017/s0317167100005680.

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Frontotemporal dementia (FTD) is one of three neurobehavioural syndromes produced by frontotemporal lobar degeneration. Despite the importance of FTD as a cause of dementia, especially in younger age groups, and a rationale for therapies targeting serotonergic and dopaminergic systems, there have been no large scale treatment trials in FTD. Moreover, there is no consensus on standards to facilitate comparison across therapeutic trials. This paper reviews the literature on therapeutic trials in FTD and outlines general recommendations for standards related to the development of future treatment

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Villacorta, Luis, Francisco J. Schopfer, Jifeng Zhang, Bruce A. Freeman та Y. Eugene Chen. "PPARγ and its ligands: therapeutic implications in cardiovascular disease". Clinical Science 116, № 3 (2009): 205–18. http://dx.doi.org/10.1042/cs20080195.

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The relevance of PPARγ (peroxisome-proliferator-activated receptor γ) as an important therapeutic target for the treatment of diabetes arises from its hypoglycaemic effects in diabetic patients and also from the critical role in the regulation of cardiovascular functions. From a clinical perspective, differences between current FDA (Food and Drug Administration)-approved PPARγ drugs have been observed in terms of atherosclerosis and cardiac and stroke events. The adverse effects of PPARγ-specific treatments that hamper their cardiovascular protective roles, affirm the strong need to evaluate t

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