A Handbook on Protein-Ligand Docking Tool: AutoDock 4

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POTENTIAL DRUG TARGETS FOR ALOIN AND MICRODONTIN: AN IN-SILICO ANALYSIS

ABSTRACTObjective: The aim of this study was to study the interactions of Aloin and microdontin with antimalarial drug targets.Methods: The ADMET properties of Aloin and microdontin were analyzed using LigandScout and Osiris Molecular Property Predictor tools. Theprotein-ligand docking was performed in AutoDock software. AutoDock result was analyzed using PyMol and LigPlot+ software.Results: ADMET analysis suggests no major side effects for both Aloin and microdontin. Docking results show that Aloin had the highest significancewith Plasmodium falciparum calcium-dependent protein kinase (PfCDPK2) with a free binding energy of –8.01 Kcal/Mol, Ki value of 1.35 µM and6 hydrogen bonds. Microdontin had the highest significance toward Glutaredoxin-1 with –8.04 Kcal/Mol, Ki value of 1.28 µM and 3 hydrogen bonds.Conclusion: Based on the observed results for the studied drug targets, the proposed mechanism of action of Aloin is suggestively concluded asPfCDPK2 and for microdontin as glutaredoxin-1.Keywords: Anti-malaria, Aloin, Microdontin, Autodock, Ligandscout

PHYTOCHEMICAL STUDIES AND GC-MS ANALYSIS OF SPERMADICTYON SUAVEOLENS ROXB

Objective: The present study was performed to identify the phytochemical constituents of leaves and flowers of a plant Spermadictyon suaveolens extracted with four different solvents.Methods: Dried and powdered samples were subjected to soxhlation based on the polarity of the solvents. The extracts were scanned using Ultra Violet-visible (UV-Vis) spectrophotometry with the wavelength ranging from 200–800 nm by comparing the absorption spectrum with the spectra of known compounds, Fourier Transform Infrared (FT-IR) spectrometry was used to find out the functional groups of the compounds and GC-MS system consisting of a Perkin Elmer Technologies Model Clarus 680 GC equipped with Clarus 600 (EI) was used to identify the metabolites by matching their recorded mass spectra with the standard mass spectra from National Institute of Standards and Technology (NIST05. LIB) libraries provided by the software of the GCMS system (TurboMass version 5.4.2).Results: The phytochemical tests indicated the presence of carbohydrates, alkaloids, flavonoids, phenols, tannins, saponins and terpenoids from the chloroform extract of leaves and flowers. UV-visible spectrophotometer results indicated a wavelength range between 230–660 nm for the flower and leaf extracts for major peaks. FT-IR analysis indicated major functional groups such as aromatic, primary, secondary and aliphatic amines, alkanes, carboxylic acids and amides. GC-MS analysis results revealed major bioactive compounds in the crude extracts.Conclusion: Presence of secondary metabolites has been identified from the phytochemical studies. Many phyto-compounds have been identified from the leaves and flowers of using GC-MS analysis. Hence, this medicinal plant may be used as a source for treating many diseases

ANTIBACTERIAL AND ANTIOXIDANT ACTIVITY OF SAPONIN FROM ABUTILON INDICUM LEAVES

ABSTRACTObjective: Aim of this study is to analyze the antibacterial and antioxidant potential of crude saponin extract (CSE) from Abutilon indicum leaves.Methods: CSE was subjected for gas chromatography-mass spectrometry (GC-MS) analysis to identify its components. Antibacterial potentialwas analyzed using agar well diffusion method and minimum inhibitory concentration (MIC) was detected using 96-well plate method, againstStaphylococcus aureus (MTCC: 3160) and Escherichia coli (MTCC: 443). DNA damage study was performed using comet assay. Antioxidant capabilitywas studied using 2,2-diphenyl-1-picrylhydrazyl scavenging assay.Results: GC-MS analysis suggested a library match to benzene-1-4-bis(phenylmethyl), with a molecular weight of 258 g/mol to be the majorcomponent in the CSE at 21.25 RT. CSE demonstrated 96.16% free radical scavenging activity at 2.5 mg/ml concentration. CSE demonstrateda significant antibacterial activity in the well diffusion assay, S. aureus 17 mm and E. coli 15 mm, with a MIC value of 1.11 mg/ml. Comet assaydemonstrated no DNA damage.Conclusion: These results conclude that CSE of A. indicum leaves possesses promising antibacterial and antioxidant potential.Keywords: Abutilon indicum, Saponin, Escherichia coli, Staphylococcus aureus, 2,2-diphenyl-1-picrylhydrazyl, Antibacterial assay

A review on Cissus quadrangularis L. as herbal medicine

155-164Cissus quadrangularis L. is a fleshy plant found in major parts of the world, especially in Asia, Africa, and a few other warm tropical regions. It is one of the common food items in India. Ayurveda uses the whole plant for digestive aid (Pachana) and directed as palliative and roborant. C. quadrangularis also serves as a good source of triterpenoids ascorbic acid, carotenoids, flavonoids, and steroids. C. quadrangularis is also used for various treatments like fracture healing, anti-ulcer, antihelmintic, antifungal, antihemorrhoidal, analgesic, antibacterial properties, etc. It also serves in the best way to treat various infirmities such as hemorrhoids, leprosy, epilepsy, dyspepsia, skin burns, dysentery, bowel complaints, to increase appetite, etc. This article throws light on various recent knowledge of scientific research in various aspects of this plant, which mainly incorporate remarkable pharmacological activities such as anti-ulcer, anti-bacterial, anxiolytic, antipyretic, antidiabetic, bone healing, antioxidant and anti-inflammatory properties, and phytochemicals studies

A review on Cissus quadrangularis L. as herbal medicine

Cissus quadrangularis L. is a fleshy plant found in major parts of the world, especially in Asia, Africa, and a few other warm tropical regions. It is one of the common food items in India. Ayurveda uses the whole plant for digestive aid (Pachana) and directed as palliative and roborant. C. quadrangularis also serves as a good source of triterpenoids ascorbic acid, carotenoids, flavonoids, and steroids. C. quadrangularis is also used for various treatments like fracture healing, anti-ulcer, antihelmintic, antifungal, antihemorrhoidal, analgesic, antibacterial properties, etc. It also serves in the best way to treat various infirmities such as hemorrhoids, leprosy, epilepsy, dyspepsia, skin burns, dysentery, bowel complaints, to increase appetite, etc. This article throws light on various recent knowledge of scientific research in various aspects of this plant, which mainly incorporate remarkable pharmacological activities such as anti-ulcer, anti-bacterial, anxiolytic, antipyretic, antidiabetic, bone healing, antioxidant and anti-inflammatory properties, and phytochemicals studies

CONSTRUCTION OF COMPUTATIONAL 3D STRUCTURES OF PROTEIN DRUG TARGETS OF MYCOBACTERIUM TUBERCULOSIS

Objective: This study aims in constructing a three-dimensional modeled protein structure of potential drug targets in Mycobacterium tuberculosis bacteria. Methods: The protein models were constructed using SWISS-Model online tool. The constructed protein models were submitted in online database called Protein Model Database (PMDB) for public access to the structures. Results: A total of 100 protein sequences of M. tuberculosis were retrieved from UniProt database and were subjected for sequence similarity search and homology model construction. The constructed models were subjected for Ramachandran plot analysis to validate the quality of the structures. A total of 69 structures were considered to be of significant quality and were submitted to the online database PMDB. Conclusion: These predicted structures would help greatly in identification and drug design to various strains of M. tuberculosis that are sensitive and resistant to different antibiotics. This would greatly help in drug development and personalized drug treatment against different strains of the pathogen. This database would significantly support the structure-based computational drug design applications toward personalized medicine in regard to differences in the various strains of the pathogen

Analysis of Selective-Decode and Forward Relaying Protocol over κ-µ Fading Channel Distribution, Journal of Telecommunications and Information Technology, 2020, nr 1

In this work, the performance of selective-decode and forward (S-DF) relay systems over κ-µ fading channel conditions is examined in terms of probability density function (PDF), system model and cumulative distribution function (CDF) of the κ-µ distributed envelope, signal-to-noise ratio and the techniques used to generate samples that rely on κ-µ distribution. Specifically, we consider a case where the sourceto-relay, relay-to-destination and source-to-destination link is subject to independent and identically distributed κ-µ fading. From the simulation results, the enhancement in the symbol error rate (SER) with a stronger line of sight (LOS) component is observed. This shows that S-DF relaying systems may perform well even in non-fading or LOS conditions. Monte Carlo simulations are conducted for various fading parameter values and the outcomes turn out to be a close match for theoretical results, which validates the derivations mad