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- Volume 21, Issue 10, 2024
Letters in Drug Design & Discovery - Volume 21, Issue 10, 2024
Volume 21, Issue 10, 2024
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Synthesis, Characterization, and Evaluation of Antioxidant Activities of 2-(1-(Substituted phenyl)ethylidene)-1-(4,6-dimethylpyrimidin-2-yl)hydrazines
Authors: Monika Sihag, Rinku Soni, Neha Rani, Mayank Kinger, Manjusha Choudhary and Deepak K. AnejaBackground: Pyrimidine and hydrazones are well known for their therapeutic applications. Objective: To investigate the antioxidant activities of compounds having pyrimidine and hydrazone motifs in hope of finding molecules with robust antioxidant activities. Methods: Hydrazones were obtained by condensing pyrimidine hydrazine with aromatic ketones. The structures of these compounds were established on the basis Read More
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Discovery of Natural Compounds as SARS-CoV-2’s Main Protease Inhibitors by Docking-based Virtual Screening
Authors: Jing Wang, Yu Jiang, Yingnan Wu, Yuheng Ma, Hui Yu and Zhanli WangIntroduction: The novel coronavirus disease (COVID-19) is a viral disease caused by severe acute respiratory syndrome coronavirus 2 (SAR-CoV-2). The development of antiviral drugs has enhaced treatment of COVID-19. SARS-CoV-2 main protease (Mpro) is a key enzyme responsible for viral replication and transcription. This study aimed to identify new natural structures for the design of SARS-CoV-2 Mpro inhibitors. Methods: Read More
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A Cyclic Tripeptide-based Human SIRT3 Inhibitor
Authors: Bo Wu, Tianli Liu and Weiping ZhengBackground: Among the seven human sirtuins SIRT1-7, SIRT3 is not lesser functionally understood. However, the identification of its inhibitors has not been quite a success. Objective: In the current study, we intended to see if we were able to develop cyclic tripeptide-based human SIRT3 inhibitors that would harbor the catalytic mechanism-based pan-SIRT1/2/3 inhibitory warhead Ne-thioacetyl-lysine. Methods: In the curre Read More
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Synthesis and Biological Activity of 2-pyridone Derivatives: A Mini Review
Authors: Krishan K. Verma, Sapna Kapoor, Vivek Kumar Kushwaha, Ashish Mishra and Anshul Upadhyaypyridone nucleus is an important scaffold present in various compounds with diverse pharmacological activity. Among the reported 2-pyridone analogs, the majority of the compounds either have a substituted ring system or a fused ring system. Till now, several derivatives have been reported by different researchers for their antimicrobial activity, anticancer activity, antiviral activity, antioxidant activity, anti-hepatitis v Read More
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Insight into Quantum Computing and Deep Learning Approach for Drug Design
Authors: Deepika Paliwal, Siva N. K. Rao Gudhanti, Devdhar Yadav and Prince RajIn recent years, substantial modelling breakthroughs have been achieved in artificial intelligence due to new algorithms, improved computer power, and expanded storage capacity. These factors have made it possible to process large amounts of data in a short amount of time. By using quantum computing in conjunction with deep learning models, it has been possible to explain the characteristics of ligands and their inte Read More
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Neuroprotective and Nootropic Evaluation of some Important Medicinal Plants in Dementia: A Review
Authors: Fahad H. Shah, Young Seok Eom, Kyeong Ho Lim and Song Ja KimDementia is a devitalising decline in neurological acuity, which burdens both high- and lowincome countries due to poor diagnostic systems and high healthcare costs. A growing population and rises in deleterious environmental and genetic anomalies aggravate new and aggressive cases of dementia and neurodegenerative disorders. The unparalleled capability of medicinal plants is constantly explored in treating neurologic Read More
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Therapeutic Voyage of Graphene-based Biosensor
By Rama SharmaThe study of carbon-based materials and nanoparticles is currently an exciting field of study in the domain of material science. One of the most prominent of these materials is graphene, along with its related components graphene oxide and reduced graphene oxide. A single-layer, twodimensional nanomaterial called graphene (GN) is employed in many different industries, such as electronics and biology. Graphene i Read More
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In silico Identification of Fructose-1,6-biphosphatase Inhibitory Potentials of Xanthones Isolated from African Medicinal Plants: An Integrated Computational Approach
Background: Type 2 diabetes mellitus continues to pose a threat to the existence of the human race. The increasing number of diabetic subjects can be effectively controlled by targeting enzymes responsible for high blood glucose levels. Xanthones are a class of phytochemicals that possesses promising pharmacological potentials. Objective: This study identified fructose 1,6-biphosphatase (FBPase) inhibitors by explor Read More
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Molecular Modeling of some 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors for the Treatment of Cancer
Background: Cancer is a group of illnesses characterised by the impartial increase and unfolding of somatic cells. A variety of natural compounds, such as curcumin, zingiberine and their composites, and synthetic organic derivatives of imidazole, benzothiazole, oxadiazole, quinazoline etc., have been developed as anticancer agents. But many of these show various side effects, drug resilience, and toxicity to the normal cells Read More
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Modeling Molecular Study between SDO1/Inhibitors: Search of New Treatments for Amyotrophic Lateral Sclerosis
Background: The Amyotrophic lateral sclerosis (ALS) is a degenerative and most frequent motor neuron disease characterized by the progressive impairment of upper and lower motor neurons. The treatment of the disease is still palliative and limited to the use of only two drugs, riluzole and edaravone, which only prolong survival by a few months. Taking into account the low number of therapy available for this disease, identi Read More
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Computational Studies to Explore Plant-based Inhibitors for Enoyl- (Acyl Carrier Protein)- Reductase (InhA) of Mycobacterium tuberculosis
Authors: Divya Singh and Anjana PandeyAims: A computational approach has been adopted to find therapeutically potent herbal compounds with anti-TB properties. Background: The second largest cause of death globally is Mycobacterium tuberculosis. Considering that the BCG vaccine is only marginally effective. This study has focused on enoyl- (acyl carrier protein)- reductase (InhA), one of the important enzymes in M. tuberculosis's type II fatty acid (mycolic a Read More
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Discovery of Novel Lysine Methyltransferase (SMYD3) Inhibitors by Utilizing 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
Authors: YuanZe Shi, XiaoDie Chen, JiaLi Li, Na Yu, JinPing Wu, XueMin Zhao, Mao Shu and ZhiHua LinAims: To investigate novel isoxazole amide SMYD3 inhibitors as adjuvant anticancer agents for multiple cancers. Background: SET and MYND Domain-Containing Protein 3 is a hopeful therapeutic target for breast, liver, colon, and prostate cancer. Objective: Novel SMYD3 inhibitors were predicted by the 3D-QSAR models. Methods: In this present work, 3D-QSAR, molecular docking and molecular dynamics (MD) simulation Read More
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Discovery of Multi-functional Lead Compounds Originating from Traditional Chinese Medicine for Developing Anti depressive Agents via Virtual Screening
Authors: Mo Jiajia, Xu Qinlong, Li Jiaming, Chu Zhaoxing, Ma Xiaodong, Zhu Qihua and He GuangweiBackground: The increasing prevalence of depression has become a global health issue. Currently approved anti-depressive including 5-hydroxytryptamine (5-HT), dopamine (DA), norepinephrine (NE), triple reuptake inhibitors (TRIs) and glutamate N-methyl-D-aspartate (NMDA) receptor antagonists have limited effects because of their insufficient efficacy and/or slow onset of action. Developing multifunctional an Read More
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Identification of Selective JAK3/STAT1 and CYP34A from Pyrazolopyrimidine Derivatives: A Search for Potential Drug Targets for Rheumatoid Arthritis using In-silico Drug Discovery Techniques
Objective: This study aimed to discover a novel active compound capable of effectively inhibiting JAK3/STAT1 and CYP3A4 using molecular modelling techniques, with the goal of treating autoimmune diseases such as cancer and specifically rheumatoid arthritis. The study involved modelling compounds derived from pyrazolopyrimidine, followed by screening methods to identify the most promising compounds. Mor Read More
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Mesalamine may be a Plausible Therapeutic Agent for the Management of Diabetic Wounds: A Computational Approach
Aims: Validation of mesalamine (MS) as a potential therapeutic agent in treating diabetic wound (DW) healing using in silico approach. Background: Diabetic wound (DW) is a serious consequence of diabetes that frequently results in the amputation of the affected organ. Maggot therapy, pressure off-loading, surgical intervention, glucose control, hyperbaric oxygen therapy, wound debridement, and other treatments are c Read More
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Restraint of Starch-hydrolyzing Enzyme in the Management of Postprandial Blood Glucose Level: An Alternative Approach
Authors: Deedarul H. Sani, Parth Sarker and Md. Jahangir AlamBackground: Diabetes is a multifaceted metabolic condition defined by postprandial hyperglycemia with perturbances in the majority of the metabolic systems in the human body. α-amylase is a key enzyme present in pancreatic juice and saliva that converts one of the common food sources i.e., starch molecules into absorbable molecules and raises plasma glucose levels. Reducing starch digestion by the inhibitors of Read More
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The Antiulcer and Hepatoprotective Effects of Euphorbia hirta Petroleum Ether, Chloroform and Ethanolic Extracts on Paracetamol-induced Ulcerated Wistar Rats
Authors: Palanisamy Senniappan, Srinivas Kolli and Venkata B. R. MandavaBackground: Hepatic and gastric diseases are two of the most common ailments in people. Numerous researches have been conducted to evaluate the effectiveness of herbal remedies in the treatment of hepatitis and stomach ulcers. Objective: The study aimed to determine the antiulcer and hepatoprotective activities of Euphorbia hirta petroleum ether, chloroform and ethanolic extracts on paracetamol-induced ulcerated Wi Read More
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Design, Synthesis and Cytotoxic Studies of Novel 4-anilinoquinazoline Derivatives of Potential Agents for Non-small-cell Lung Cancer
Authors: Deepak K. Dwivedi, Ram K. Agrawal, Sanyog Jain and Kaushik KucheBackground: The pre-existing EGFR (Epidermal Growth Factor Receptors) inhibitors (Gefitinib, Afatinib and osimertinib) show significant resistance after one year of EGFR therapy in NSCLC (Non-small cell lung cancer) patients. With the aim of overcoming the resistance problem associated with a current therapeutic regimen, there is an imperative need for the development of novel 4- anilinoquinazoline derivatives that are specif Read More
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Identification of the Secondary Metabolites of Sargassum Tenerrimum and their Molecular Docking Analysis against the Targets of Anxiety, Depression and Cognitive Disorder
Objective: This article aimed to identify the bioactive compounds present in the brown algae Sargassum tenerrimum using TLC and HPTLC fingerprinting analysis and followed in silico molecular docking against a potential target of anxiety, depression, and cognitive disorder with identified compounds. Methods: Bioactive compounds were identified from the methanolic extract of Sargassum tenerrimum through T Read More
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Scaffold-hopping of Linifanib to Design 6-phenylisoxazolo[3,4-b]pyridin-3-amine Derivatives as FLT3 Inhibitors for Treating Acute Myeloid Leukemia
Background: Acute myeloid leukemia (AML) is the most common type of blood cancer. Fmslike tyrosine kinase 3 (FLT3) is a member of the class III receptor tyrosine kinase family. Overexpression of FLT3 was found in 70-100% of patients with acute myeloid leukaemia. FLT3 internal tandem duplication alteration (ITD) and the tyrosine kinase domain (TKD) are the most common molecular alteration in AML, and FLT3 has beco Read More
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Volumes & issues
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Volume 21 (2024)
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Volume 20 (2023)
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Volume 19 (2022)
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Volume 18 (2021)
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Volume 17 (2020)
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Volume 16 (2019)
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Volume 15 (2018)
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Volume 14 (2017)
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Volume 13 (2016)
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Volume 12 (2015)
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Volume 11 (2014)
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Volume 10 (2013)
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Volume 9 (2012)
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Volume 8 (2011)
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Volume 7 (2010)
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Volume 6 (2009)
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Volume 5 (2008)
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Volume 4 (2007)
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Volume 3 (2006)
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Volume 2 (2005)
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Volume 1 (2004)
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