The peels extracted from various citrus species are major source of phenols, flavonoids and anti-microbial agents. purpose this study was a detailed investigation the phytochemical pharmacological character ethanolic (80%), methanolic acetone extracts peel local variants orange (lemon, grape fruit, mousami, fruiter, shikri malta). were studied to find out total phenolic contents (TPC), (TF) present. antioxidant activities assessed by 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging effect,...

Curcumin is an extensively studied natural compound due to its extensive biological applications. However, there are some drawbacks linked this such as poor absorption, low water-solubility, quick systemic elimination, fast metabolism, pharmacokinetics, bioavailability, penetration targeting efficacy and stability. To overcome these drawbacks, curcumin encapsulated in nano-carriers. In the current studies, we synthesized nanoparticles of without using nanocarriers by different methods...

Tyrosine threonine kinase (TTK) is the key component of spindle assembly checkpoint (SAC) that ensures correct attachment chromosomes to mitotic and thereby their precise segregation into daughter cells by phosphorylating specific substrate proteins. The overexpression TTK has been associated with various human malignancies, including breast, colorectal thyroid carcinomas. validated as a target for drug development, several inhibitors have discovered. In this study, ligand structure-based...

When an epidemic started in the Chinese city of Wuhan December 2019, coronavirus was identified as cause. Infection by virus occurs through interaction viral S protein with hosts' angiotensin-converting enzyme 2. By leveraging resources such DrugBank database and bioinformatics techniques, ligands potential activity against SARS-CoV-2 spike were designed this investigation. The FTMap server Molegro software used to determine active site Spike-ACE2 protein's crystal structure. Virtual...

The development of novel scaffolds that can increase the effectiveness, safety, and convenience medication therapy using drug conjugates is a promising strategy. As result, are an active area research in medicinal chemistry. This demonstrates acetamide–sulfonamide scaffold preparation after conjugation ibuprofen flurbiprofen with sulfa drugs, these were then screened for urease inhibition. newly designed confirmed by spectroscopic techniques such as IR, 1HNMR, 13CNMR, elemental analysis....

Derivative synthesis has been a crucial method for altering the effects of already-approved medications, especially to lessen adverse and enhance results. Making use this multi-target approach, series naproxen-sulfa drug conjugates was designed synthesized. The newly were confirmed by spectroscopic techniques like IR, 1HNMR, 13CNMR, elemental analysis. screened anti-inflammatory, urease, cyclooxygenase-2 (COX-2) inhibition. Naproxen conjugated with sulfanilamide, sulfathiazole,...

Abstract Cancer is one of most lethal diseases worldwide. Chemotherapeutics and surgeries are among the treatment facilities available for curing cancer. However due to their negative impact on normal cells drug resistance development, new strategies have yet be developed. Some microbial products exhibit therapeutic potential treating Pseudomonas aeruginosa Azurins shown anticancer effects against breast cancer without affecting cells. To enhance its cytotoxic effect targeted delivery, we...

The search for novel drug scaffolds that can improve effectiveness and safety through conjugates is a promising approach. Consequently, constitute dynamic field of study advancement within medicinal chemistry. This research demonstrates the conjugation diclofenac mefenamic acid with sulfa drugs their screening urease inhibition. These conjugates' structural confirmation was performed using elemental analysis spectroscopic methods, including IR, 1H NMR, 13C NMR. Diclofenac conjugated...

Mycobacterium abscessus (MAB) infections pose a significant treatment challenge due to their intrinsic resistance antibiotics, requiring prolonged multidrug regimens with limited success and frequent relapses. tRNA (m1G37) methyltransferase (TrmD), an enzyme essential for maintaining the reading frame during protein synthesis in MAB other mycobacteria, is potential therapeutic target identifying new inhibitors. This study introduces ABP-Xplorer, machine learning-based (ML) model designed...

SARS-CoV-2 enters the host cell through ACE2 receptor and replicates its genome using an RNA-Dependent RNA Polymerase (RDRP). The functional RDRP is released from pro-protein pp1ab by proteolytic activity of Main protease (Mpro) which encoded within viral genome. Due to vital role in proteolysis polyprotein chains, it has become attractive potential drug target. We employed a hierarchical virtual screening approach identify small synthetic inhibitors. Statistically optimized molecular shape...

Urease has become an important therapeutic target because it stimulates the pathogenesis of many human health conditions, such as pyelonephritis, development urolithiasis, hepatic encephalopathy, peptic ulcers, gastritis and gastric cancer. A series alkyl chain-linked thiourea derivatives were synthesized to screen for urease inhibition activity. Structure elucidation these compounds was done by spectral studies, IR,

PGAM1 plays a critical role in cancer cell metabolism through glycolysis and different biosynthesis pathways to promote cancer. It is generally known as crucial target for treating pancreatic ductal adenocarcinoma, the deadliest malignancy worldwide. In recent years studies have been reported that strived find inhibitory agents PGAM1, however, no validated inhibitor has so far, only small number of inhibitors with limited potency at molecular level. Our silico aimed identify potential new...

AbstractTo explore the new mode of action and reduce side effects, making conjugates existing drugs is becoming an attractive tool in realm medicinal chemistry. In this work, we exploited approach synthesized to assess their activities against enzymes involved different pathological conditions. Specifically, design involving acetylsalicylic acid sulfa drugs, validating newly crafted using techniques like IR, 1HNMR, 13CNMR, elemental analysis. These underwent assessment for ability inhibit...

Immunotherapy using checkpoint inhibitors blocks the proteins (programmed cell death receptor-1; PD-1) from binding with their corresponding ligands receptor ligand-1; PD-L1) to regulate signaling pathways. The marine environment holds a huge source of small molecules that are understudied which can be developed as an inhibitor. Hence, this study investigated inhibitory effect 19 algae-derived against PD-L1 by molecular docking, absorption, distribution, metabolism, and elimination (ADME)...

Conventional systems of medicine play a crucial role in maintaining healthcare. Herbal medicines are intact and less harmful to human beings than synthetic medicines. This study aimed investigate the phytochemicals vivo hypolipidemic effect chloroform extract Lagenaria siceraria Triton X-100 (100 mg/kg body weight) induced hyperlipidemic Wistar rats. The phytochemical characterization estimation were performed on base GC-MS approach. (250 500 bw) was administered orally...

Aurora kinases (AURKs) have been identified as promising biological targets for the treatment of cancer. In this study, molecular dynamics simulations were employed to investigate binding selectivity three inhibitors (HPM, MPY, and VX6) towards AURKA AURKB by predicting their free energies. The results show that HPM, VX6 more favorable interactions with compared AURKA. energy decomposition analysis revealed four common residue pairs (L139, L83), (V147, V91), (L210, L154), (L263, L207) showed...

For environment-friendly, safe and nonpersistent chemical control of a significant polyphagous insect pest, Helicoverpa armigera, discovery growth-regulating xenobiotics can offer sustainable alternative to conventional insecticides. this purpose, chemically synthesized compounds inhibit sterol carrier protein (SCP-2) function using in silico vivo assays were evaluated estimate their impact on the survivals lifetable indices H. armigera. From nine compounds, OA-02, OA-06 OA-09 selected for...

Abstract Epidermal growth factor receptor (EGFR), a member of HER family is over expressed in various cancer cells. Using tumor-specific antibodies to deliver cytotoxic agents directly the tumor cells an effective treatment strategy. Targeted therapy by fusing anti-EGFR scfv with specific cytokines promises emergence new era. We designed novel immuno-apoptotic fusion protein, anti EGFR Scfv-IL-24, consisting cell targeting antibody and recombinant cytokine IL-24 explore its anti-cancerous...