Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies.

Breast cancer remains a significant challenge in oncology, highlighting the need for alternative therapeutic strategies that target necroptosis to overcome resistance to conventional therapies. Recent investigations into natural compounds have identified 8,12-dimethoxysanguinarine (SG-A) from Eomecon chionantha as a potential necroptosis inducer. This study presents the first computational exploration of SG-A interactions with key necroptotic proteins-RIPK1, RIPK3, and MLKL-through molecular docking, molecular dynamics (MD), density functional theory (DFT), and molecular electrostatic potential (MEP) analyses.

Therapeutic potential inhibitor for dipeptidyl peptidase IV in diabetic type 2: in silico approaches.

Diabetes mellitus (DM) is a metabolic disease marked by an excessive rise in blood sugar (glucose) levels caused by a partial or total absence of insulin production, combined with alterations in the metabolism of proteins, lipids, and carbohydrates. The International Diabetes Federation estimates that 425 million individuals globally had diabetes in 2017 which will be 629 million by 2045. Several medications are used to treat DM, but they have limitations and side effects including weight gain, nausea, vomiting, and damage to blood vessels and kidneys.

Synthesis, characterization, and bioactivity of Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) complexes with benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde: experimental and computational insights.

In this study, a novel ligand, benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde (HBMToMB), was synthesized and subsequently complexed with Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) ions. The metal complexes were comprehensively characterized using techniques such as NMR, IR, Mass Spectrometry, UV-Vis, elemental analysis (CHNS), and magnetic susceptibility measurements. The complexes exhibited superior antibacterial and antifungal activity compared to the free ligand.

Cu(II) complexes based on benzimidazole ligands: synthesis, characterization, DFT, molecular docking & bioactivity study.

The biggest cause of cancer deaths globally was lung cancer. New cancer fighting drugs are needed due to the rising number of cancer patients and cancer cells' treatment resistance. Two Cu(II) complexes, synthesized from ligands based on 2-aminomethyl benzimidazole and salicylaldehyde derivatives, were designed and evaluated for their effectiveness against A549 lung cancer.

Organotellurium (IV) complexes as anti-malarial agents: synthesis, characterization and computational insights.

To synthesize and evaluate the antimalarial and antioxidant activities of novel organotellurium (IV) thiophene-based complexes. Synthesized complexes were characterized using NMR, IR and mass spectrometry. Their biological activities were assessed using assays and molecular docking studies.

Exploration of newly synthesized transition metal(II) complexes for infectious diseases.

In the annals of human history, infectious diseases significantly influencing the collective well-being of people worldwide. Consequently, to identify effective agents for infectious ailments, the octahedral Co(II), Ni(II), Cu(II), Zn(II) complexes of 4-(3-methoxyphenyl)pyrimidin-2-amine and 2-methoxy-1-napthaldehyde based ligand were synthesized and well characterized in the current investigation. The synthesized compounds were evaluated for anti-TB, anti-inflammatory, antibacterial, antifungal activities by microplate Alamar blue, bovine serum albumin, serial dilution assays.

Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis.

NUDIX hydrolase 5 (NUDT5) is an enzyme involved in the hydrolysis of nucleoside diphosphates linked to other moieties, such as ADP-ribose. This cofactor is vital in redox reactions and is essential for the activity of sirtuins and poly(ADP-ribose) polymerases, which are involved in DNA repair and genomic stability. It has been shown that NUDT5 activity can also influence NAD+ homeostasis, thereby affecting cancer cell metabolism and survival.

Exploring the anti-protozoal mechanisms of Syzygium aromaticum phytochemicals targeting Cryptosporidium parvum lactate dehydrogenase through molecular dynamics simulations.

Cryptosporidium parvum (C. parvum), a protozoan parasite, is known to induce significant gastrointestinal disease in humans. Lactate dehydrogenase (LDH), a protein of C.

Harnessing exosomes as cancer biomarkers in clinical oncology.

Exosomes are extracellular vesicles well known for facilitating cell-to-cell communication by distributing essential macromolecules like proteins, DNA, mRNA, lipids, and miRNA. These vesicles are abundant in fluids distributed throughout the body, including urine, blood, saliva, and even bile. They are important diagnostic tools for breast, lung, gastrointestinal cancers, etc.

Biological and Computational Studies of Hydrazone Based Transition Metal(II) Complexes.

In the chronicles of human history, infectious diseases played a pivotal role, influencing societies, steering advancements in medicine, and significantly impacting the well-being of people worldwide. Consequently, in the pursuit of identifying effective combating agents for infectious ailments, the Co(II), Ni(II), Cu(II), Zn(II) complexes of N'-(4-nitrobenzylidene)benzohydrazide were synthesized in the current investigation. Numerous spectral and physical analysis were conducted to characterize the compounds which revealed octahedral stereochemistry of complexes.

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights.

Nanofluids hold significant promise in diverse applications, particularly in biomedicine, where noble trimetallic nanofluids outperformed their monometallic counterparts. The composition, morphology, and size of these nanofluids play pivotal roles in their functionality. Controlled synthesis methods have garnered attention, focusing on precise morphology, content, biocompatibility, and versatile chemistry.

Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation.

Background: Currently, there is no antiviral medication for dengue, a potentially fatal tropical infectious illness spread by two mosquito species, Aedes aegypti and Aedes albopictus. The RdRp protease of dengue virus is a potential therapeutic target. This study focused on the in silico drug discovery of RdRp protease inhibitors.

Identification of putative antiviral bioactive compounds derived from family Asteraceae: An in silico approach.

This computational study investigates 21 bioactive compounds from the Asteraceae family as potential inhibitors targeting the Spike protein (S protein) of SARS-CoV-2. Employing in silico methods and simulations, particularly CDOCKER and MM-GBSA, the study identifies two standout compounds, pterodontic acid and cichoric acid, demonstrating robust binding affinities (-46.1973 and -39.

Exploring promising natural compounds for breast cancer treatment: molecular docking targeting WDR5-MYC protein interaction.

Cancer is an aberrant differentiation of normal cells, characterized by uncontrolled growth and the potential to acquire invasive and aggressive properties that ultimately lead to metastasis. In the realm of scientific exploration, a multitude of pathways has been investigated and targeted by researchers, among which one specific pathway is recognized as WDR5-MYC. Continuous investigations and research show that WDR5-MYC is a therapeutic target protein.

Insights from exploration of major curcumin analogs targeting human dipeptidyl peptidase IV.

The goal of this work is to use a variety of in-silico techniques to identify anti-diabetic agents against DPP-IV enzyme from five main curcumin analogues. To produce the successful molecules, five main curcumin analogues were docked into the active site of DPP-IV enzyme. In comparison to the control molecule (Saxagliptin, -6.

Multivariate statistical analysis to assess the surface water quality of a snow and glacier-fed river: A case from Alaknanda River basin.

The water quality of Himalayan rivers has declined due to human activities, untreated effluent discharge, and poor sewage and drainage systems. The current study aimed to assess the water quality of these rivers using multivariate statistical analysis throughout four seasons. The analyses of 44 surface water samples taken during the monsoon, winter, spring, and summer seasons are well within the ranges acceptable for drinking and domestic use after the sedimentation.

Computational exploration of Zika virus RNA-dependent RNA polymerase inhibitors: a promising antiviral drug discovery approach.

The emergence of the Zika virus, which belongs to the Flaviviridae family, became a significant worldwide health issue due to its link with severe neurological complications. The RNA-dependent RNA polymerase (RdRp) of the Zika virus plays a significant part in the replication of the virus and is considered a promising candidate for antiviral drug identification. In this study, we employed computer-based drug discovery approaches to identify potential natural compounds that could act as inhibitors against the RdRp protein of the Zika virus.

Exploring the antimalarial and antioxidant efficacy of transition metal(II) chelates of thiosemicarbazone ligands: spectral investigations, molecular docking, DFT, MESP and ADMET.

Malaria, a relentless and ancient adversary, continues to cast its shadow over vast swathes of the globe, afflicting millions of people and have a heavy toll on human health and well-being. Despite substantial progress in the fight against this parasitic disease in recent decades, malaria still persists as a substantial global health concern, especially in some specific region which have limited resources and vulnerable populations. Thus, to ascertain an combating agent for malaria and its associated dysfunction, 4-(4-ethylphenyl)-3-thiosemicarbazide and benzaldehydes based two new thiosemicarbazone ligands (1-2) and their cobalt(II), nickel(II), copper(II), zinc(II) metal complexes (3-10) were synthesized in the present research work.

Biological and computational investigation of transition metal(II) complexes of 2-phenoxyaniline-based ligands.

In the 21st century, we are witness of continuous onslaughts of various pathogen deformities which are a major cause of morbidity and mortality worldwide. Therefore, to investigate the grave for these deformities, antioxidant, anti-inflammatory and antimicrobial biological activities were carried out against newly synthesized Schiff base ligands and their transition metal complexes, which are based on newly synthesized 2-phenoxyaniline and salicylaldehyde derivatives. The synthesized compounds were characterized by various physiochemical studies, demonstrating the octahedral stereochemistry of the complexes.

Assessing the inhibitory potential of anti-dengue compounds against Japanese encephalitis virus RNA dependent RNA polymerase: an in silico study.

Japanese encephalitis (JE), a neurological infection of severe nature, is caused by the Japanese encephalitis virus (JEV) and is transmitted by the mosquito vector. The polymerase domain of Non-structural 5 (NS5), which is also referred to as RdRp (RNA-dependent RNA polymerase), is considered a potential therapeutic target for JEV. The present study employed molecular dynamics modelling and high-throughput virtual screening to evaluate the possible antiviral activity of anti-dengue drugs against JEV RdRp.

Investigation of antituberculosis, antimicrobial, anti-inflammatory efficacies of newly synthesized transition metal(II) complexes of hydrazone ligands: structural elucidation and theoretical studies.

Tuberculosis disease is a serious threat to humans and spreading quickly worldwide, therefore, to find a potent drug, the synthesis of hydrazone ligands endowed Co(II), Ni(II), Cu(II), Zn(II) metal complexes were carried out and well characterized by numerous spectral and analytical techniques. The octahedral geometry of the complexes was confirmed by spectral analysis. Further, in vitro antituberculosis efficacy of the compounds (1-10) revealed that complexes (6), (9), (10) have highest potency to control TB malformation with 0.

Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies.

Numerous malignancies, including breast cancer, non-small cell lung cancer, and chronic myeloid leukemia, are brought on by aberrant tyrosine kinase signaling. Since the current chemotherapeutic medicines are toxic, there is a great need and demand from cancer patients to find novel chemicals that are toxic-free or have low toxicity and that can kill tumor cells and stop their growth. This work describes the in-silico examination of substances from the drug bank as EGFR inhibitors.