Argus Lab Research Articles

Synthesis of Novel Substituted Phenyl‐3‐Hydrazinyl‐Quinoxaline‐2‐Amine Derivatives: Evaluation of Antimicrobial Activity and Its Molecular Docking Studies

New series of quinoxaline derivatives (4a–4h) were synthesized by treating 2‐chloro‐3‐hydrazinyl quinoxalin (3) with various anilines. Compound 3 was obtained from the 2,3‐dichloroquinoxaline 2 which was prepared from 4‐dihydroquinoxaline‐2,3‐dione (1). All synthesized compounds (4a–4h) were characterized by various spectral techniques, that is, IR, 1H‐NMR, mass spectroscopy, and elemental analysis and completion of reaction were confirmed by TLC. In vitro antimicrobial activity of synthesized compounds was evaluated using disc diffusion assay against gram‐positive and gram‐negative microbial strains, and then, the minimum inhibitory concentration and IC50 values of compounds were also determined. The results of antimicrobial study revealed that compounds 4e, 4g, and 4a were active and exhibited better inhibitory activities as compared with standard drug amoxicillin. Docking studies were performed by using Argus lab, and all the compounds exhibited good docking scores between −9.53 and −7.94 kcal/mol against dihydrofolate reductase protein fragment from Staphylococcus aureus (PDB ID‐4XE6). Among all compounds, 4e has shown the maximum docking score and found in agreement to in vitro studies.

IN SILICO DESIGN, SYNTHESIS, CHARACTERIZATION, IN VITRO ANTI-INFLAMMATORY, AND ANTIOXIDANT STUDIES OF 4-ARYL-4H-CHROMENE DERIVATIVES

Objective: The objective of the study was to explore in silico design, preparation, characterization, and evaluation in vitro of some novel 4H-chromene derivatives as anti-inflammatory and antioxidant agents.Methods: 4-phenyl-4H chromene derivatives were imperiled to in silico modeling studies at the molecular level. The ligands were docked against cyclooxygenase-2 (COX-2) receptor targets using Argus Lab. Based on the result, the derivatives were selected for wet lab synthesis. A highly efficient multicomponent reaction of 4H chromene was carried out by one-step condensation of aldehyde with malononitrile and resorcinol without catalyst in water under ultrasound irradiation. The prepared compounds were characterized by noting their melting point, ultraviolet (UV) spectroscopy, infrared (IR) spectroscopy, and thin layer chromatography (TLC) and were scrutinized for its in vitro anti-inflammatory and antioxidant activitives by in vitro cell culture studies. IR spectra of the two compounds were analyzed and studied. Thus, using melting point, TLC and UV spectroscopy the synthesized compounds were found to be pure and identified chemically. The synthesized compounds were then screened for in vitro antioxidant (by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydrogen peroxide free radical scavenging) activity and anti-inflammatory activity by Raw 264.7 cell lines.Result: From the study, it was noticed that chemical structure-2 showed better antioxidant and anti-inflammatory activitives than chemical structure. In the 4-phenyl-4H chromene derivatives, hydroxyl substitution at 7th position and electronegative halogen at 4th position showed better antioxidant and anti-inflammatory activities.Conclusion: The results disclosed that these synthesized derivatives be likely to have moderate action against COX-2 mediated diseases, thereby it may lessen inflammation and agony because of its antioxidant and anti-inflammatory activitives.

Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against Prostate Cancer

Prostate cancer (PCa) is the second most common malignancy amongst men worldwide. Under PCa maintenance therapy drugs acting as antagonists/partial agonists of hormone receptors against the prostate tissue are used in clinical practices. Prominent drugs being Cyproterone acetate, Flutamide, Bicalutamide, they not only cause acute and long-term toxicity, but also develops drug resistance among patients. Our focus has been on phytochemicals which do not exhibit any cytotoxicity and have significant androgen receptor (AR) inhibition activity. As Protein- Ligand interactions play a key role in structure based drug design, so by using molecular docking, we screened 803 phytochemicals and investigated their binding affinity against AR. The three dimensional (3D) structure of AR was retrieved from Protein Data Bank, and docked with 3D Pubchem structures of 803 phytochemicals using Argus Lab. Molecular docking and drug likeness studies were made using ADMET properties while Lipinski’s rule of five was performed for the phytochemicals to evaluate their anti-prostate cancer activity. The results showed that Isobavachin exhibited best binding affinity of −13.73 kcal/mol with AR followed by Glabranin, Anthocyanin and Eriosemation. Our studies therefore reveal that these four phytochemicals could be promising candidates for further evaluation for PCa prevention or management.

INSILICO DESIGN, SYNTHESIS AND CHARACTERIZATION OF SOME NOVEL BENZOTHIAZOLE DERIVATIVES AS ANTI-CANCER AGENTS

Objectives: Cancer is a disease characterized by uncontrollable, irreversible, independent, autonomous, uncoordinated and relatively unlimited and abnormal over growth of tissues. Breast cancer is the second most common type of cancer after lung cancer. The aim of the study is to carry out the docking studies, synthesis and anti-tumour activities of Benzothiazole derivatives containing oxadiazole groups or amino groups.Methods: The docking studies of benzothiazole derivatives were done with known anti-cancer targets like oestrogen receptor by using argus lab and auto dock programmes with the standard drug tamoxifen. Based upon the results obtained from the molecular modeling, the derivatives were selected for the synthesis. The synthesized compounds were characterized by melting point, TLC, IR, 1H NMR, 13CNMR, MASS spectral data and screened for their in- vitro anti-cancer activities.Results: The docking scores obtained for benzothiazole derivatives (BT1,BT2,BT3,BT4) and std.tamoxifen from the preliminary docking program by using argusLab were- 9.68,-9.4,-9.59, -11.1988,-9.71 and by using autodock program were -6.29, -5.25,-7.19,-7.48,-3.86 respectively. All the four derivatives were synthesized, characterized and subjected to in vitro anticancer screening by MTT assay in breast cancer (MCF-7) cell lines. Compounds DBT1, DBT2, DBT3 were the most active compounds against MCF-7 cell lines with IC50 of 70.0, 64.0 and 65.0, respectively.Conclusion: All the four derivatives show good docking scores when compared to standard drug and can be concluded that all the synthesized benzothiazole ligands show good anti-cancer property.Keywords: Benzothiazole, Oxadiazole, Estrogen receptor, Anticancer targets.

Computational Screening of the Phytocompounds from the Plant Ballota nigra Linn against the Human Papillomavirus (HPV) E6

Cancer is major cause of death rate in world wide. Cervical cancer is the second most common type of cancer in women, where the cancer develops at lower part of the uterus. Literature studies clearly depicts that the mainstream of the human cervical cancers are caused by high risk HPV infections. Human Papillomavirus (HPV) E6 protein was the most prevalent high risk oncogene causing cervical cancer and still there is no proficient drug against this disease. Many researchers are involved to combat this cancer using phytodrugs. The current research was to identify the potential plant based drug against the cervical cancer using docking studies. Docking studies of eighteen phyto compounds from the plant Ballota nigra of the family Lamiaceae were carried out using Argus Lab. From the results, Ballotinone and Ballonigrin were found to have a best binding efficiency with the active site residues of the protein. The binding energies of the 2 compounds were -12.0691 Kcal/mol and -10.2564 Kcal/mol. This study provides promising anti-cervial cancer inhibitor for further drug development.

4-hydroxy-benzoic acid (4-diethylamino-2-hydroxy-benzylidene)hydrazide: DFT, antioxidant, spectroscopic and molecular docking studies with BSA.

The Schiff base 4-hydroxy-benzoic acid (4-diethylamino-2-hydroxy-benzylidene) hydrazide (SL) was synthesized and characterized. Its antioxidant activity was evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging action. Being a potent antioxidant its binding ability to the transport protein bovine serum albumin (BSA) was studied using fluorescence quenching and circular dichroism (CD) studies. The binding distance has been calculated by fluorescence resonance energy transfer (FRET) to be 1.85 Å and the Stern-Volmer quenching constant has been calculated to be (3.23 ± 0.45) × 10(5) M(-1). Quantum chemical analysis was carried out for the Schiff base using DFT with B3LYP and 6-311G** and related to the experimentally obtained results. For a deeper understanding of the mechanism of the interaction, the experimental data were complemented by protein-Schiff base docking calculations using Argus Lab.

Nanobiological studies on drug design using molecular mechanic method.

Background:Influenza H1N1 is very important worldwide and point mutations that occur in the virus gene are a threat for the World Health Organization (WHO) and druggists, since they could make this virus resistant to the existing antibiotics. Influenza epidemics cause severe respiratory illness in 30 to 50 million people and kill 250,000 to 500,000 people worldwide every year. Nowadays, drug design is not done through trial and error because of its cost and waste of time; therefore bioinformatics studies is essential for designing drugs.Materials and Methods:This paper, infolds a study on binding site of Neuraminidase (NA) enzyme, (that is very important in drug design) in 310K temperature and different dielectrics, for the best drug design. Information of NA enzyme was extracted from Protein Data Bank (PDB) and National Center for Biotechnology Information (NCBI) websites. The new sequences of N1 were downloaded from the NCBI influenza virus sequence database. Drug binding sites were assimilated and homologized modeling using Argus lab 4.0, HyperChem 6.0 and Chem. D3 softwares. Their stability was assessed in different dielectrics and temperatures.Result:Measurements of potential energy (Kcal/mol) of binding sites of NA in different dielectrics and 310K temperature revealed that at time step size = 0 pSec drug binding sites have maximum energy level and at time step size = 100 pSec have maximum stability and minimum energy.Conclusions:Drug binding sites are more dependent on dielectric constants rather than on temperature and the optimum dielectric constant is 39/78.

Molecular Mechanics Geometry Optimization and Excited-State properties of Cardioprotective Drug 4, 4′-(2S)-Propane-1, 2Diyldipiperazine-2, 6-Dione (Dexrazoxane)

Dexrazoxane (4, 4′-(2S)-propane-1, 2-diyldipiperazine-2, 6-dione) a cyclic derivative of edetic acid, is a sitespecific cardioprotective agent that effectively protects against anthracycline-induced cardiac toxicity. Geometry optimization was performed using Arguslab software. The atomic coordinates, bond length, bond angles, dihedral angles, Muliken atomic charges, ZDO atomic charges and final steric energy evaluation of dexrazoxane were calculated. The highest occupied molecular orbitals, lowest unoccupied molecular orbital, electron clouds, and electrostatic potential mapped density surfaces were created. Heat of Formation of dexrazoxane was 622.179600 kcal/mol. The steric energy calculated for dexrazoxane was 0.026350 a.u. (16.535264 kcal/mol). SCF energy was found to be-129.162975 au (−81051.064000 kcal/mol) as calculated by RHF/AM1 method, performed by Argusl ab 4.0.1 suite. The SCF energy represents the most feasible energy where dexrazoxane would bind to the receptor for effective protection against anthracycline-induced cardiac toxicity.

Quantum Chemical Studies of Anti-Cancer Chemotherapy Drug 4-Amino1-[(2R, 3R, 4S, 5S)-3, 4, 5-Trihydroxytetrahydrofuran-2-yl]-1, 3, 5-Triazin2(1H)-one (Azacitidine)

4-amino-1-[(2R, 3R, 4S, 5S)-3, 4, 5-trihydroxytetrahydrofuran-2-yl]-1, 3, 5-triazin-2(1H)-one (azacitidine) is an anticancer chemotherapy drug mainly used in the treatment of myelodysplastic syndrome (MDS). Azacitidine is a chemical analogue of the cytosine, a nucleoside found in DNA and RNA. Conformational analysis and geometry optimization of azacitidine was performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges azacitidine due to polar bonds. Surface created to visualize ground state properties as well as excited state properties such as orbital, electron densities, electrostatic potential (ESP) spin densities. The generated grid data were used to make molecular orbital surface, visualized the molecular orbital, electrostatic potential map and electron density surface. The steric energy for azacitidine was calculated to be 0.12162642 a.u.(76.32179805 kcal/mol). It was concluded that the lowest energy and most stable conformation of azacitidine was 0.12162642 a.u.(76.32179805 kcal/mol) The most energetically favourable conformation of azacitidine was found to have a heat of formation of 157.6452 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/PM3 method in ArgusLab software. The most feasible position for azacitidine to induce antineoplastic activity in the receptor was found to be-110.6126839099 au (−69410.5697 kcal/mol)

Conformation Analysis and Self-Consistent Field Energy of Immune Response Modifier, 1-(2-methylpropyl)-1H-imidazo[4, 5]quinolin-4-amine (Imiquimod)

1-(2-methylpropyl)-1H-imidazo[4, 5]quinolin-4-amine (imiquimod) is an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. Conformational analysis and geometry optimization of imiquimiod was performed according to the Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Van der Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in imiquimod due to polar bonds. The steric energy for imiquimiod was calculated to be 59.09 kcal/mol. It was concluded that the lowest energy and most stable conformation of imiquimiod was 59.09 kcal/mol. The most energetically favourable conformation of imiquimiod was found to have a heat of formation of 908.38 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using Argus Lab software. The most feasible position for the drug to interact with the receptor was found to be-95.99 au (−60240.26 kcal/mol).

In Silico Geometry Optimization, Excited-State Properties of (2E)-N-Hydroxy-3-[3-(Phenylsulfamoyl) Phenyl] prop-2-Enamide (Belinostat) and its Molecular Docking Studies with Ebola Virus Glycoprotein

The histone deacetylase inhibitor (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) is a drug designed for the treatment of hematological malignancies and solid tumors. Geometry optimization of (2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide (belinostat) using Argus lab software was performed. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles. The excited states of belinostat were created. The final self-consistent field (SCF) energy was found to be be 126.3659168682 au (−79295.8815 kcal/mol). This is the average interaction between a given belinostat particle and other belinostat particles of a quantum-mechanical system consisting of many particles. The most energetically favourable conformation of belinostat was found to have a heat of formation of 581.1137 kcal/mol via PM3 (NDDO) RHF SCF Type. The steric energy calculated for belinostat was 0.64665673 a.u.(405.78359283 kcal/mol). Molecular docking result revealed the binding free energy. The global binding energy value-28.87 Kcal/mole was ranked first because it had the least energy. The most feasible position for belinostat to inhibit ebola virus glycoprotein was predicted to be-28.87 kcal/mol.

English

The objective of the study was to evaluate the volatile oil of Zingiber officinale Rosc. and Aripiprazole for antidepressant activity and to carry out the docking studies for their respective binding sites. Argus Lab 4.0.1 software (Mark A. Thompson, Planaria Software   LLC, and Seattle, WA, USA) was used to perform the docking studies and the elevated plus maze, forced swim test, learned helplessness and open field tests were used for assessing the antidepressant activity. Imipramine (20 mg/kg, orally) was administered to Albino wistar rats as reference drug. Docking results reveal that the gingerol, aripiprazole and imipramine actively interacted with 5HT1A receptor with high docking score (shogoal: -9.0267, gingerol: -8.41044, aripiprazole: -8.73428 and imipramine: -8.21131 Kcal/mol).The volatile oil of Z. officinale Rosc. (14 mg/kg, orally) and aripiprazole (10 mg/kg, orally), was able to increase the time and number of entries in the open arm in elevated plus maze, as well as to decrease the immobility time of rats subjected to forced swimming test, and to decrease the number of failures to escape when subjected to learned helplessness test. Volatile oil of Z. officinale Rosc. and aripiprazole showed a significant increase in the locomotor and exploratory behavior in open field test. The volatile oil of Z. officinale Rosc. and aripiprazole showed significant antidepressant activity compared to that of standard drug. Key words: Zingiber officinale Rosc., Aripiprazole, Docking, Antidepressant, 5HT1AR.

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV–visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed.

English

Depression is among the leading causes of disability worldwide and its global burden seems to further increase in the future. In the present study, in silico approach was used to assess the use of constituents of Zingiber officinale as potential agents that could act as antidepressant agents. Docking studies of Gingerol and Shogoal were carried out using Argus lab 4.0.1. Analysis of the results of the docking software suggested that Gingerol and Shogoal can act as potent antidepressants. For the binding analysis, 5HT1A receptor protein was taken for the study as it is considered being a potential target for treatment of depression. The standard drug, imipramine was subjected to docking analysis for comparative study. Further analysis in the wet lab may provide more information regarding antidepressant activity of Z. officinale.   Key words: Zingiber officinale, Argus lab 4.0.1, docking, depression, 5HT1A receptor.

IN SILICO SCREENING OF CHEMICAL COMPOUNDS FROM SWEET FLAG (ARACUS CALAMUS L) AS α-GLUCOSIDASE INHIBITOR

Research have been conducted screening in silico chemical com pound inhibitor α - glucosidase from plants dringo ( Acorus calamus L ) based on the binding site (binding site) are owned by some of the compounds obtained respectively from the inhibition of enzyme / receptor (docking) us ing the program Argus Lab. Model of t he enzyme α - glucosidase was obtained through the protein data bank with the code 1lwj in the donwload NCBI website. Models of chemical compounds contained in dringo ( A. Calamus L) obtained through the site Take out jamu Knapsack and made in the formul a structures of 2D and 3D using the program ACD / Chemsketch. Docking results showed activity in the compound 1 - ethenyl - 1 - methyl - 2,4 - at (prop - 1 - en - 2 - yl) Cyclohexane with free energy - 8.04385 kcal / mol, and the compound Isocaespitol with a free energy - 8.28388 kcal / mol.

Interaction of plant pigment brazilin with synthetic and natural DNA: Spectroscopic and in silico perspective

The interactions between the molecules and DNA shape up an avenue for DNA targeted therapeutics. For the first time, brazilin, a major component of Caesalpinia sappan L., has been investigated for its interaction with natural and synthetic DNA. Detailed analyses of the binding property of brazilin dye with DNA by UV-vis, FTIR and Circular Dichroism were carried out. In addition, in silico studies have been conducted via tools of energy minimization and ligand optimization using Yasara and Argus Lab softwares along with the molecular docking server integrating Auto Dock, Mavin and Mopac. Results show that brazilin dye has commendable proficiency in being moulded as a binder with DNA. The specificity of the dye to stain nuclei in tissue sections positively indicates its interaction with nucleic acid. As the intracellular target for the majority of anticancer and antibiotic drugs is DNA, the study on the interaction between molecules like brazilin and DNA has great significance and implications in several biological applications.

Study on the Docking Analysis of Homocitrate Synthase Responsible for Hydrogen Production in <i>Nostoc </i><i>p</i><i>un</i><i>ctiforme ATCC29133</i>

<b> </b>In the case of Nitrogenase-based Hydrogen production, inactivation of the uptake hydrogenase (Hup) leads to significant increase in hydrogen production activity but it lasts only for few hours under the combined nitrogen atmosphere supplied by active hydrogenase. The catalytic FeMo cofactor of nitrogenase binds homocitrate, which is required for efficient nitrogen fixation. Hence blocking of Homocitrate synthase will be an efficient strategy for the significant hydrogen production. <i>Nostoc punctiforme</i> ATCC29133, a nitrogen fixing cyanobacterium that has the genes encoding only for the homocitrate synthase and not for uptake hydrogenase. Since the structure of homocitrate synthase is not yet elucidated, it was taken for modeling using Modeler9v5. The inhibitors for homocitrate synthase were identified from literature and were retrieved from Pubchem. The inhibitors identified were 1,10-phenanthroline, 2,2’-Dipyridyl, Hydroxylysine, Iodoacetic acid, Oxalylglycine, Pipecolic acid, Thialysine, and oxalate were docked with the homocitrate synthase using Argus lab to compare their activities. However, among these eight inhibitors screened, 1,10-phenanthroline and Oxalylglycine were found to have best docking score and proved efficient in terms of both binding affinity and strong hydrogen bond interactions.

Molecular docking analyses of Avicennia marinaderived phytochemicals against white spot syndrome virus (WSSV) envelope protein-VP28.

White spot syndrome (WSS) is one of the most common and most disastrous diseases of shrimp worldwide. It causes up to 100% mortality within 3 to 4 days in commercial shrimp farms, resulting in large economic losses to the shrimp farming industry. VP28 envelope protein of WSSV is reported to play a key role in the systemic infection in shrimps. Considering the most sombre issue of viral disease in cultivated shrimp, the present study was undertaken to substantiate the inhibition potential of Avicennia marinaderived phytochemicals against the WSSV envelope protein VP28. Seven A. marina-derived phytochemicals namely stigmasterol, triterpenoid, betulin, lupeol, avicenol-A, betulinic acid and quercetin were docked against the WSSV protein VP28 by using Argus lab molecular docking software. The chemical structures of the phytochemicals were retrieved from Pubchem database and generated from SMILES notation. Similarly the protein structure of the envelope protein was obtained from protein data bank (PDB-ID: 2ED6). Binding sites were predicted by using ligand explorer software. Among the phytochemicals screened, stigmasterol, lupeol and betulin showed the best binding exhibiting the potential to block VP28 envelope protein of WSSV, which could possibly inhibit the attachment of WSSV to the host species. Further experimental studies will provide a clear understanding on the mode of action of these phytochemicals individually or synergistically against WSSV envelope protein and can be used as an inhibitory drug to reduce white spot related severe complications in crustaceans.

Excess Dielectric and Thermodynamical Studies on Hydrogen Bonded Binary Mixtures of Propan-1-ol with Methyl and Ethyl Benzoates

The molecular interactions between the polar systems propan-1-ol with alkyl benzoates (methyl benzoate and ethyl benzoate) for various mole fractions at different temperatures were studied by determining the dielectric permittivity using - LF impedance analyzer, microwave bench and Abbe's refractometer in radio, microwave and optic frequency regions respectively. Dipole moment, excess dipole moment, excess Helmholtz free energy, excess permittivity, relaxation time, excess inverse relaxation time and excess thermodynamical values are calculated using experimental data. Hamiltonian quantum mechanical calculations are performed on both pure and equimolar binary systems of propan-1-ol with alkyl benzoates for the measurement of dipole moment using PC Spartan and Argus lab Modeling softwares and these theoretical values are in good agreement with the experimental values. These studies can give information on its structure and interaction.

Potential of mangrove derived compounds against dihydrofolate reductase: An in-silico docking study

Approximately 3 billion people, one half of the world’s population, live in at-risk regions for malaria infection leading to about 250 million malaria cases every year and nearly one million deaths. Once the malarial parasite Plasmodium vivax and Plasmodium falciparum enters the red blood cells its growth is inhibited by Proguanil, a prophylactic antimalarial drug which inhibits the enzyme, dihydrofolate reductase leading to the inhibition of the growth of malarial parasites. Considering the side effects of the antimalarial drugs, the present study was undertaken to substantiate the inhibition potential of mangrove-derived compounds against the receptor protein dihydrofolate reductase. Docking studies by using Argus lab software revealed that among nine mangrove-derived compounds five compounds namely stigmasterol, triterpenoid, tretinoin, pyrethrin and rubrolide-N showed good docking energy score of -14.2239, 12.4725, -11.689, -11.1828 and -10.884 Kcal/mol, respectively against dihydrofolate reductase. Key words: Malaria, dihydrofolate reductase, mangrove-derived compounds, Pdb, Argus lab.