A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa.

Pseudomonas aeruginosa (P. aeruginosa), a member of the ESKAPE family, is the major cause of infections leading to increased morbidity and mortality due to multidrug resistance (MDR). One of the main proteins involved in the Raetz pathway is LpxC, which plays a significant role in anti-microbial resistance (AMR).

Exploring the antidepressant and anxiolytic effects of Desmostachya bipinnata: Evidence from animal models and in-silico studies.

The purpose of this study was to assess the ethanolic extract of Desmostachya bipinnata (EEDBR)'s sedative and antidepressant properties in Swiss albino mice. The extract was given to Swiss albino mice in single doses of 100, 200 and 400mg/kg of body weight for different biological tests. In the open field test, the diazepam group and the 400mg/kg dosage group spent more time in the centre zone than the control group.

Deciphering quinazoline derivatives' interactions with EGFR: a computational quest for advanced cancer therapy through 3D-QSAR, virtual screening, and MD simulations.

Introduction: The epidermal growth factor receptor (EGFR) presents a crucial target for combatting cancer mortality.

Methods: This study employs a suite of computational techniques, including 3D-QSAR, ligand-based virtual screening, molecular docking, fingerprinting analysis, ADME, and DFT-based analyses (MESP, HOMO, LUMO), supplemented by molecular dynamics simulations and MMGB/PBSA free energy calculations, to explore the binding dynamics of quinazoline derivatives with EGFR. With strong q2 and r2 values from CoMFA and CoMSIA models, our 3D- QSAR models reliably predict EGFR inhibitors' efficacy.

Unrivalled Insight into Possible Biopharmaceutical Application of Justicia vahlii Roth. (Acanthaceae): Chemodiversity, In Vitro Bioactivities, and Computational Analysis.

Justicia vahliiRoth. is an important wild medicinal food plant traditionally used for treating inflammation and various common ailments. This study investigated the chemical composition, antioxidant, enzyme inhibition and toxicity profiles of n-hexane (nHEJv) and chloroform (CEJv) extracts of J.

A Systematic Review on Biochemical Perspectives on Natural Products in Wound Healing: Exploring Phytochemicals in Tissue Repair and Scar Prevention.

Wound healing is a critical process in tissue repair following injury, and traditional herbal therapies have long been utilized to facilitate this process. This review delves into the mechanistic understanding of the significant contribution of pharmacologically demonstrated natural products in wound healing. Natural products, often perceived as complex yet safely consumed compared to synthetic chemicals, play a crucial role in enhancing the wound-healing process.

Buch. -Ham.: a comprehensive review of its botany, traditional uses, phytochemistry, and pharmacology.

(Family: Fabaceae) is an important medicinal plant widely distributed in arid parts of the world, including Pakistan, India, and Afghanistan. This plant has enormous ethnobotanical values and is used to treat various common ailments such as swelling, infections, cancer, hydrophobia, pain and skin diseases. Moreover, it is also utilised as food for goats, to make sheds for animals and as a suitable soil binder.

Genus Berberis: A Comprehensive and Updated Review on Ethnobotanical Uses, Phytochemistry and Pharmacological Activities.

Genus Berberis is an excellent choice for research due to its history in traditional medicine, diverse pharmacological properties, and it has potential for drug discovery. This review presents information on the ethnobotany, pharmacological activities, and many phytochemicals identified from Berberis species. It examines the existing literature on the genus Berberis, drawn from online databases, including PubMed, Web of Science, Science Direct, Elsevier, and Google Scholar, etc encompassing the data from 1960 to 2023.

A systematic review on understanding the mechanistic pathways and clinical aspects of natural CDK inhibitors on cancer progression.: Unlocking cellular and biochemical mechanisms.

Cell division, differentiation, and controlled cell death are all regulated by phosphorylation, a key biological function. This mechanism is controlled by a variety of enzymes, with cyclin-dependent kinases (CDKs) being particularly important in phosphorylating proteins at serine and threonine sites. CDKs, which contain 20 unique components, serve an important role in regulating vital physiological functions such as cell cycle progression and gene transcription.

Molecular modeling of novel 2-aminopyridine derivatives as potential JAK2 inhibitors: a rational strategy for promising anticancer agents.

Janus kinase 2(JAK2) is a potential target for anticancer drugs in the treatment of numerous myeloproliferative diseases due to its central role in the JAK/STAT signaling cascade. In this study, the binding behavior of 2 amino-pyridine derivatives as JAK2 inhibitors was investigated by using multifaceted strategies including 3D-QSAR, molecular docking, Fingerprint analysis, MD simulations, and MM-PBSA calculations. A credible COMFA ( = 0.

Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations.

CDK9 is an emerging target for the development of anticancer drugs. The development of CDK9 inhibitors with significant potency had consistently posed a formidable challenge. In the current research, a number of computational methodologies, such as, 3D-QSAR, molecular docking, fingerprint analysis, molecular dynamic (MD) simulations followed by MMGB/PBSA and ADMET studies were used systemically to uncover the binding mechanism of pyrimidine derivatives against CDK9.

Biochemical, Toxicological, and in Silico Aspects of Trillium govanianum Wall. ex D.Don (Trilliaceae): A Rich Source of Natural Bioactive Compounds.

Trillium govanianum is a high-value medicinal herb, having multifunctional traditional and culinary uses. The present investigation was carried out to evaluate the phytochemical, biological and toxicological parameters of the T. govanianum Wall.

Nutritional and medicinal plants as potential sources of enzyme inhibitors toward the bioactive functional foods: an updated review.

Enzymes are biologically active complex protein molecules that catalyze most chemical reactions in living organisms, and their inhibitors accelerate biological processes. This review emphasizes medicinal food plants and their isolated chemicals inhibiting clinically important enzymes in common diseases. A mechanistic overview was investigated to explain the mechanism of these food bases enzyme inhibitors.

3D-QSAR, docking and molecular dynamics simulations of novel Pyrazolo-pyridazinone derivatives as covalent inhibitors of FGFR1: a scientific approach for possible anticancer agents.

Developing highly potent covalent inhibitors of Fibroblast growth factor receptors 1 (FGFR1) has always been a challenging task. In the current study, various computational techniques, such as 3D-QSAR, covalent docking, fingerprinting analysis, MD simulation followed by MMGB/PBSA, and per-residue energy decomposition analysis were used to explore the binding mechanism of pyrazolo[3,4-d]pyridazinone derivatives to FGFR1. The high q2 and r2 values for the CoMFA and CoMSIA models, suggest that the constructed 3D-QSAR models could reliably predict the bioactivities of FGFR1 inhibitors.

Effects of long-term extract supplementation on fear, cognition and brain antioxidant levels.

Introduction: is an indigenous plant known for various remedial properties. The present study aimed to evaluate the neuroprotective potential of methanolic extract (AA) bark as current scientific trend is searching plant for neurodegenerative diseases, worldwide.

Methodology: In experiments, the AA was analyzed for phenols, flavonoids, antioxidative and cholinesterase inhibitory properties with subsequent detailed characterization for secondary metabolites.

Molecular modeling of pyrrolo-pyrimidine based analogs as potential FGFR1 inhibitors: a scientific approach for therapeutic drugs.

Fibroblast growth factor receptors 1 (FGFR1) is an emerging target for the development of anticancer drugs. Uncontrolled expression of FGFR1 is strongly associated with a number of different types of cancers. Apart from a few FGFR inhibitors, the FGFR family members have not been thoroughly studied to produce clinically effective anticancer drugs.

Comprehensive Biological Potential, Phytochemical Profiling Using GC-MS and LC-ESI-MS, and In-Silico Assessment of Nees: An Important Medicinal Plant.

Plants of the genus have notable use in folklore medicines as well as being used for pharmacological purposes. The present work explored the biological predispositions of and attempted to accomplish a comprehensive chemical profile through GC-MS of different fractions concerning polarity (chloroform and -butanol) and LC-ESI-MS of methanolic extract by both positive and negative ionization modes. The biological characteristics such as antioxidant potential were assessed by applying six different methods.

A comprehensive phytochemical, biological, and toxicological studies of roots and aerial parts of Buch.-Ham: An important medicinal plant.

This study was designed to seek the phytochemical analysis, antioxidant, enzyme inhibition, and toxicity potentials of methanol and dichloromethane (DCM) extracts of aerial and root parts of . Total bioactive content, high-performance liquid chromatography-photodiode array detector (HPLC-PDA) polyphenolic quantification, and ultra-high performance liquid chromatography-mass spectrometry (UHPLC-MS) analysis were utilized to evaluate the phytochemical composition. Antioxidant [including 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH)], 2,2'-azino-bis[3-ethylbenzothiazoline-6-sulfonic acid (ABTS), ferric reducing antioxidant power assay (FRAP), cupric reducing antioxidant capacity CUPRAC, phosphomolybdenum, and metal chelation assays] and enzyme inhibition [against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-glucosidase, α-amylase, and tyrosinase] assays were carried out for biological evaluation.

Comparative phytochemical composition, oleuropein quantification, antioxidant and cytotoxic properties of L. leaves.

In the present research, oleuropein (OLE) contents from two Saudi Arabian wild olive trees ( L.) leaves (O1 and O2), were collected from two nearby geographical sites differing in altitudes, and were determined UHPLC-MS analysis. Moreover, total bioactive contents, antioxidant, and cytotoxicity (against MCF-7 and MDA-MB-231 cells) potential were also evaluated.

Evaluation of the Phytochemical, Antioxidant, Enzyme Inhibition, and Wound Healing Potential of (L.) Dryand: A Source of a Bioactive Medicinal Product.

Traditionally, plants of the genus have been used to cure various common diseases. The present research work explores the chemical and biological characterization of one of the most common species of this genus, i.e.

Chemical characterization and evaluation of the neuroprotective potential of studies and behavioral tests in scopolamine-induced memory compromised rats.

In the current study, we investigated the phytochemical and neuropharmacological potential of , an indigenous least characterized plant widely distributed in deserted areas of Pakistan. The crude extract of the whole plant (IS.CR) was preliminary tested for the existence of polyphenol content, antioxidant and anticholinesterase potential followed by detailed chemical characterization through UHPLC-MS.

Investigation into the biological properties, secondary metabolites composition, and toxicity of aerial and root parts of Capparis spinosa L.: An important medicinal food plant.

Capparis spinose L. also known as Caper is of great significance as a traditional medicinal food plant. The present work was targeted on the determination of chemical composition, pharmacological properties, and in-vitro toxicity of methanol and dichloromethane (DCM) extracts of different parts of C.

A comprehensive phytochemical, biological, toxicological and molecular docking evaluation of Suaeda fruticosa (L.) Forssk.: An edible halophyte medicinal plant.

Suaeda fruticosa is an edible medicinal halophyte known for its traditional uses. In this study, methanol and dichloromethane extracts of S. fruticosa were explored for phytochemical, biological and toxicological parameters.

Study on vascular mechanisms underlying the hypotensive effect of Sorghum halepense (L.) Pers.

Sorghum halepense L (Poaceae), ordinarily it is known as Johnson grass and locally as baru. This study was designed to find the vascular mechanisms underlying the hypotensive activity of S. halepense.