Abstract The success or failure of a potential drug depends on its absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics, these features are usually rate-limiting in the development process. Hence, it is essential to know about predicted ADMET properties most promising leads avoid risk late-stage attrition. This project focuses silico screening phytochemicals found Dakshina Kannada's medicinal plants, which include Tinospora cordifolia, Azadirachta indica,...

5-Fluorouracil (5-FU) is widely used in chemotherapy but poses serious risks of cardiotoxicity, which can significantly affect treatment outcomes. Identifying interventions that prevent these adverse effects without undermining anticancer efficacy crucial. This study investigates the Thymoquinone (TQ) and Hesperidin (HESP) preventing cardiotoxicity induced by 5-FU Wistar rats elucidates molecular interactions through docking studies. We employed an experimental design involving multiple...

Nitrogen heterocyclic compounds such as pyrazolines have been found to possess a broad spectrum of biological activities anticancer, antitubercular, anti-inflammatory, analgesic, and antidepressant activities. Pyrazoline derivatives IV, V (a-e) synthesized from the intermediate chalcones III (a-h) by cyclizing with phenyl hydrazine hydrate. The structures these were confirmed IR, NMR, mass spectroscopy. Biological studies showed promising antitumor, anti-inflammatory tested for their in...

Objective: The aim of the present study to develop, optimize and characterize Poly (D, L-lactic-co-glycolic) acid (PLGA) nanoparticles (NPs) loaded with isolated Glycyrrhizin (Glyc) investigate for antioxidant activity. Methods: PLGA were synthesized by an adapted emulsion-evaporation method. Nanoparticles evaluated particle size, entrapment efficiency Polydispersiblity index (PDI). Further, Box Benkhen design was applied optimization formulation parameters effect three independent variables...

Cyclooxygenase (COX), is an enzyme that responsible for the formation of prostanoids, including thromboxane and prostaglandins. Prostaglandins promote inflammation. Blockage COX enzymes reduces prostaglandins thus their effects are reduced. The present study focuses on In silico ADMET, molecular docking studies binding energy calculations ten pyrimidine derivatives as cox-1 cox-2 inhibitors. Molecular were conducted two target enzymes. Energy minimisation ligands was carried out using...

: Background: Trigonella foenum-graecum (fenugreek) seeds are reported to contain multiple antidiabetic constituents and hence widely used for the treatment of diabetes mellitus. The present investigation was aimed formulate capsule formulations containing crude extract fenugreek in order obtain with more effective oral hypoglycemic activity, less side effects, increased patient compliance thereby providing multifaceted benefits. Methodology: Capsule were prepared by encapsulation granules...

Green synthesis of chalcones is a new alternative to traditional methods, which eco-friendly and require no solvents. The exert their anticancer action by the different mechanisms acting through various targets. study aimed synthesise green chemistry approach using grinding technique check molecular interactions pharmacokinetic profile in silico studies. Their anti-breast cancer was analysed MTT assay against human breast cells. ADMET physicochemical properties emphasised drug-likeness...

Background: Designing and development of molecules for cancer treatment useful with no side effects are a big challenge the researchers in field drug discovery. The use phytochemicals chemoprevention is gaining more advantages, intake flavonoids has proved to reduce occurrence various cancers. Objectives: present study was focused on selecting eight them by silico methods analyse interactions, affinity pharmacophoric features that participate interactions between flavonoid active sites...

Aims: The present study aimed to analyse the molecular interactions of phytoconstituents known for their antiviral activity with SARS-CoV-2 nonstructural proteins such as main protease (6LU7), Nsp12 polymerase (6M71), and Nsp13 helicase (6JYT). applied in silico methodologies were docking pharmacophore modeling using Schrodinger software. Methods: taken from PubChem, downloaded protein data bank. interactions, binding energy, ADMET properties, pharmacophoric features analysed by glide XP,...

Nipah virus (NiV) caused several outbreaks in Asian countries, including the latest one from Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. are reports about anti-influenza viral Favipiravir, which has positively affected vitro models. In current work, we have provided a computational screening for inhibitors. Twenty-two designed compounds favipiravir and glycoprotein, 3D11, were chosen performed molecular docking to analyse various...

Objective: The significant drawbacks of chemotherapy are that it destroys healthy cells, resulting in adverse effects. Hence, there is a need to adopt new techniques develop cancer-specific chemicals target the molecular pathways non-toxic fashion. This study aims screen pyrazole-condensed heterocyclics for their anticancer activities and analyse enzyme inhibitory potentials EGFR, ALK, VEGFR TNKS receptors. Methods: structures compounds were confirmed by IR, NMR Mass spectral studies. silico...

In the present study an attempt was made to formulate hydrogel containing Mimosa pudica extracts and evaluated for its antimicrobial activity. The chemical consitutents extracted by cold maceration in ethanol. Polymeric PLGA nanoparticles were formulated incorporated into gel matrix, using HPMC K4M as base. Nanoparticulate formulations exhibited high viscosity, neutral pH with good spreadability which is appropriate transdermal application. vitro drug release showed prolonged from optimized...

The neuroprotective actions of flavonoids and alkaloids have been reported in many cognitive disorders. study was focused on twenty-four phytoconstituents (alkaloids flavonoids) to screen their activity against neurodegenerative diseases. molecular interactions were analyzed between the acetylcholinesterase monoamine oxidase-B enzymes by computational studies such as docking, binding free energy determination, dynamics, pharmacophore modeling, ADMET. well-interacted compounds piperine rutin,...

Various targets, such as estrogen receptor (ER), mammalian target ofrapamycin(mTOR), epidermal growth factor (EGFR), androgen (AR) andpoly adenosine diphosphate-ribose polymerase (PARP), are focused on the treatment of breast cancer. In this study, in silico tools pharmacophore modeling, 3D QSAR molecular docking, binding free energy determination and dynamics were executed a series pyrazolopyrimidines derivatives. The modeling forty-one anticancer derivatives was generated, atom-based...

Neurodegenerative diseases are chronic, progressive, age-related, and characterized by the loss of function neurons caused accumulation free radicals oxidative stress. Although prevalence neuro disorders is rising, therapeutic efficacy still limited due to various variables, including blood-brain barrier. Hence, identify molecules targeting different enzymes like acetylcholinesterase, butyrylcholinesterase peroxiredoxins, a series thiazolidineone derivatives were designed synthesized. Schiff...

The study aimed to determine the tyrosinase and peroxiredoxin inhibitory action of ethanolic extracts Memecylon malabaricum leaves. phytoconstituents present in were analysed for their activity against enzymes by molecular docking, interactions confirmed. Qikprop module checked pharmacokinetic profiles. prepared, they antityrosinase antioxidant vitro methods. All fourteen obtained from docked with two proteins, (5I38) (1HD2), MM1 was well-interacted compound. extract evaluated using DPPH...

The objective of the present study was to formulate and understand ethosomal formulations Ropinirole (ROP) using quality by design (QbD) approach. To assess effect independent variable such as soya phosphatidyl choline ethanol concentration on dependable vesicle size percentage entrapment efficiency, a 32 factorial were employed. Ethosomes prepared cold method evaluated for following parameter; size, zeta potential, polydispersity index efficiency. In vitro drug release optimized formulation...

Abstract: Background: Diabetes mellitus is a pervasive illness worldwide with many progressively increasing complications day by day. The quinoline nucleus important heterocyclic moiety different biological activities. Due to their pivotal role in processes they are well explored as therapeutic agents and some of them have exhibited antihyperglycemic activity. Different substituted pyrazoles been accounted for vivo antidiabetic activity, but we concentrated pyrazoline derivatives the quest...

: Objective: Present study is aimed at formulation of hydrogel containing PLGA nanoparticles loaded with Crossandra infundibuliformis (CI) extract. Leaf extract has been reported to possess antibacterial, antifungal activity hence an attempt was done improve the efficacy by formulating into nanoparticulate which can be used as a feasible alternative conventional formulations dual benefit sustained release and advanced permeation characteristics for transdermal application. Methodology: In...

Objective: Current study is aimed at the formulation of silver nanoparticles loaded with extract Coleus amboinicus leaf by microwave irradiation. A facile and green synthesis using a biological agent such as plant extracts aid irradiation proposed an economical environmentally friendly approach alternative to chemical physical methods.
 Methods: In order fabricate irradiation, aqueous leaves (CA) were treated nitrate solution mixture was placed in oven for exposure microwave....