The SARS-CoV-2 is the causative agent of COVID-19 pandemic that causing a global health emergency. lack targeted therapeutics and limited treatment options have triggered scientific community to develop new vaccines or small molecule against various targets SARS-CoV-2. main protease (Mpro) well characterized attractive drug target because its crucial role in processing polyproteins which are required for viral replication. In order provide potential lead molecules Mpro clinical use, we...

The over-expression of cyclin-dependent kinase 2 is related to multiple cancers, which has led them be a widely researched topic for nearly two decades. prime focus the present research design new potent and specific inhibitors against CDK2 suppress cancer cell proliferation. In this study, we have chosen Flavopiridol, SU9516, CVT-313 as standard compare with in-house synthesized pyrrolone-fused benzosuberene (PBS) compounds. We scrutinized Ligand2 selective inhibitor without off-target...

A novel coronavirus, called the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some other mammals. The nonstructural protein 16 (NSP16) of SARS-CoV-2 plays a significant part replication viruses suppresses ability innate immune system detect virus. Therefore, inhibiting NSP16 can be secure path towards identifying potent medication against SARS-CoV-2. Tea (

The deadliest disease caused by the Plasmodium species is malaria. Among other species, infection falciparum (Pf) life-threatening. biological function and three-dimensional structure of PfLDH human LDH are very similar. Any treatment aiming to inhibit can also affect activity LDH. This study aims identify molecules that show high selectivity for without having a profound effect on In this study, 30 in-house synthesized Quinolines based were docked with both Based molecular docking results,...

The quick widespread of the coronavirus and speedy upsurge in tally cases demand fast development effective drugs. uridine-directed endoribonuclease activity nonstructural protein 15 (Nsp15) is responsible for invasion host immune system. Therefore, developing potential inhibitors against Nsp15 a promising strategy. In this concern, silico approach can play significant role, as it cost-effective comparison to trial error approaches experimental investigations. study, six turmeric derivatives...

Abstract Dengue is a prominent viral disease transmitted by mosquitoes to humans that affects mainly tropical and subtropical countries worldwide. The global spread of dengue virus (DENV) occurred Aedes aegypti albopictus mosquitoes. serotypes‐2 (DENV‐2) widely prevalent serotype DENV, causes the hemorrhagic fever bleeding in mucosa, which can be fatal. In life cycle DENV‐2, structural capsid (DENV‐2 C) protein forms nucleocapsid assembly bind progeny RNA. For DENV‐2 maturation, vital...

MEK1 is an attractive target due to its role in selective extracellular-signal-regulated kinase phosphorylation, which plays a pivotal regulating cell proliferation. Another benefit of targeting the MEK protein unique hydrophobic pocket that can accommodate highly allosteric inhibitors. To date, various inhibitors have reached clinical trials against several cancers, but they were discarded their severe toxicity and low efficacy. Thus, development for demand hour. In this in-silico study,...

Aminoarylbenzosuberene (AAB) molecules were chosen for in silico analysis to develop effective and more competent 11β-hydroxysteroid dehydrogenase (11β-HSD1) protein inhibitors. The AAB4 molecule was shown have stronger interactions binding affinity than standard inhibitors (co-crystallized molecules). These results based on conventional, steered enhanced umbrella sampling simulations.

Out of 938 parasitologically confirmed patients with visceral leishmaniasis treated amphotericin B (1 mg/kg bodyweight daily infused in 2 h for 20 days), 935 were cured clinically, 933 and 931 ultimately (no relapse within 6 months). Two 'not cured' 4 relapsed 25 infusions, 1 double 30 infusions. The treatment was started only when serum haemoglobin reached 5 g/dL, electrolyte imbalance corrected sodium stibogluconate-induced myocardial damage stabilized after 10 days' rest....

Cyclin-dependent kinases (CDKs) are known for their vital role in regulating cell cycle progression through protein-kinase interactions. CDKs also help transcription and development of the central nervous system. Inhibition is a very fundamental approach drug discovery areas different types cancers, Alzheimer's, HIV infections. The present research focuses on finding novel, potent, specific natural inhibitors CDK isoforms (CDK2, CDK5, CDK7, CDK9). Molecular docking, molecular dynamics (MD)...

The coronavirus disease (COVID-19), a worldwide pandemic, is caused by the severe acute respiratory syndrome-corona virus-2 (SARS-CoV-2). At this moment in time, there are no specific therapeutics available to combat COVID-19. Drug repurposing and identification of naturally bioactive molecules target SARS-CoV-2 among key strategies tackle notorious virus. enzyme RNA-dependent RNA polymerase (RdRp) performs pivotal role replicating RdRp prime for Remdesivir other nucleotides analog-based...