Swaraj Patil - Academia.edu (original) (raw)

Papers by Swaraj Patil

International journal of engineering research and technology, Mar 10, 2021

ABSRACT Flouro chloro benzimidazolo substituted thiazolidinone derivatives synthesized by reactin... more ABSRACT Flouro chloro benzimidazolo substituted thiazolidinone derivatives synthesized by reacting 3-chloro, 4-flouro Ortho phenylenediamine with Para amino benzoic acid and followed by different aromatic aldehyde and thioglycolic acid in presence of aluminium chloride. The compound shows absorption bands ranging from 3433-3320 cm-1 for N-H, 3149-3034 cm-1 for C-H aromatic stretching and 1521-1342 cm-1 for NO 2 functional group. In 1 HNMR the presence of methylene proton and methyl protons between δ 2.49 ppm and δ 3.31 ppm respectively was observed respectively. For aromatic protons multiplets were observed between δ 6.8-7.25 ppm and N-H δ 6.8ppm. A series of 7 derivatives were prepared and 7 were tested for Antibacterial activity on Gram (+ve) and Gram (-ve) bacteria. Derivatives were confirmed by TLC, Melting point, IR, NMR and Mass spectrometry. In Antibacterial activity SP203, SP206, SP207 have shown better activity against Gram negative bacteria E coli, and SP201 and SP207 have...

IOP Conference Series: Materials Science and Engineering, 2021

In this paper, we report precipitation method for preparation of pure and Cd-ZnO nanorod using di... more In this paper, we report precipitation method for preparation of pure and Cd-ZnO nanorod using different doing concentration. Thick films are fabricated by screen printing technique. For structural, morphological, compositional and optical characteristics of fabricated thick films X-ray diffraction technique (XRD), field-emission scanning electron microscopy (FESEM), energy dispersive X-ray technique and UV–visible spectroscopy were used. To check gas sensing properties, hydrogen sulphide (H2S), carbon dioxide (CO2), liquid petroleum gas (LPG), ammonia vapour (NH3), ethanol vapour and hydrogen (H2) gases were used. The excellent gas response was obtained for 3.0 wt.% Cd-ZnO towards ethanol among all Cd-ZnO thick films at operating temperature 573 °K.

The molecule is inserted on the workspace of the Ligand scout 3.30b trial version. Energy was min... more The molecule is inserted on the workspace of the Ligand scout 3.30b trial version. Energy was minimized by MMFF94 and pharmacophore part of compound is created which shows the hydrogen bonding, hydrophobic bonding and aromatic environment. Pharmacophore mapping shows hydrogen bond, hydrophobic bonding and aromatic hydrogen. The pdb (2OLE) of protein, ligand and reference (vildagliptin) is inserted on the workspace of the Molegro virtual docker 5.0 trial. Preparation of protein as well as ligand done, create surface area of protein, detection of cavity. The reference compound taken in docking is vildagliptin. The parameter selected in the docking studies were moldock optimizer, number of runs 10, population size 50, cross over rate 0.90 and max iteration 2000 and cavity selected is user define. Docking studies help in checking the interaction between protein and the ligand, interaction shows in docking are Glu 205, Arg 125, Gly 741, Trp 629, Ala 654, Asn 710, Asp 708, Val 711, His 74...

Three dimensional quantitative structure activity relationship (3D QSAR) analysis using k nearest... more Three dimensional quantitative structure activity relationship (3D QSAR) analysis using k nearest neighbor molecular field analysis (kNN MFA) method was performed on a series of Triazepane derivatives as dipeptidyl peptidase IV (DPP IV) inhibitors using molecular design suite (VLifeMDS). This study was performed with 22 compounds (data set) using sphere exclusion (SE) algorithm method for the division of the data set into training and test set. KNN-MFA methodology with stepwise (SW), simulated annealing (SA) and genetic algorithm (GA) was used for building the QSAR models. The predictive models were generated with SW-kNN MFA. The most significant model is having internal predictivity 72.62% (q2 = 0.7262) and external predictivity 47.06 % (pred_r2 = 0.4706).

Bioorganic Chemistry, 2022

This work presented the first report on designing, synthesizing of novel pyrazole-triazole-persul... more This work presented the first report on designing, synthesizing of novel pyrazole-triazole-persulfonimide (7a-i) and pyrazole-triazole-aryl derivatives (8a-j) via click reaction using CuI catalyst and evaluated for their anti-diabetic activity and DPP-4 inhibitory effect. Click reactions went smoothly with CuI catalyst in the presence of tridentate chelating ligands and produced copper-free target pyrazole-triazole-persulfonimide analogues in excellent yield at RT. The designed compounds were docked against DPP-4 enzyme and showed excellent interaction with active amino acids residue. Further, all novel pyrazole-triazole-persulfonimide and pyrazole-triazole derivatives were subjected to enzyme-based in vitro DPP-4 inhibitory activity. Based on the SAR study DPP-4 inhibitory capacity compounds 7f (9.52 nM) and 8h (4.54 nM) possessed the significant inhibition of DPP-4. Finally compounds 7f and 8h were evaluated for their in vivo anti-diabetic activity using STZ induced diabetic mice model, and 8h showed a significant diabetic control effect compared to the sitagliptin drug. These studies demonstrated that the novel pyrazole-triazole-persulfonimide and pyrazole-triazole-aryl derivatives might be used as the leading compounds to develop novel DPP-4 inhibitors as potential anti-diabetic agents.

Molecular modeling analysis performed by k nearest neighbor molecular field analysis (kNN MFA) to... more Molecular modeling analysis performed by k nearest neighbor molecular field analysis (kNN MFA) to recognize the necessary structural requirements of 1,3-diaryl propenone derivatives in 3D chemical space for adjusting modulation of the antimalarial activity. In study 14 compounds were selected randomly, using sphere exclusion (SE) algorithm and random selection method struture divided into training and test set. kNN-MFA methodology with stepwise (SW), simulated annealing (SA) and genetic algorithm (GA) was used for building the QSAR models. Predictive models were generated with SW-kNN MFA. The most significant model 1 is having internal predictivity 64.24% (q2 = 64.24) and external predictivity 61.57 % (pred_r2 = 0.61.57). Model showed that steric (S_584), and electrostatic (E-295) interactions play important role in determining DPP IV inhibitory activity.

A simple, precise, accurate, rapid and reproducible reverse phase high performance liquid chromat... more A simple, precise, accurate, rapid and reproducible reverse phase high performance liquid chromatographic procedure is developed for simultaneous determination of Ciprofloxacin Hydrochloride and Tinidazole in tablet formulations. The mobile phase used was a combination of acetonitrile: water: triethylamine (30:67:3) v/v and the pH was adjusted to 6.0±0.1 by addition of 50% ortho phosphoric acid. The detection of the tablet dosage form was carried out at 296 nm and a flow rate employed was 1ml/min. Linearity was obtained in the concentration range of 2-16 mg/ml of Ciprofloxacin Hydrochloride and 5 -55 mg/ml of Tinidazole with a correlation coefficient of 0.9992 and 0.9996 respectively. The results of the analysis were validated statistically and recovery studies confirmed the accuracy of the proposed method. The developed method has been successfully used for the simultaneous estimation of both drugs in commercial formulation.

Novel DPP-IV (Dipeptidyl peptidase-IV) inhibitors were designed based on a previously described s... more Novel DPP-IV (Dipeptidyl peptidase-IV) inhibitors were designed based on a previously described series diabetes. Despite years of continual efforts, diabetes is still one of the most dangerous diseases in the world. The enzyme which increases the level of glucose in the body is DPP-IV. Inhibition of DPPIV is currently explored as a novel therapy for treatment of type 2 diabetes. In view of that we have attempt to design a novel DP-IV inhibiting agents through molecular modeling. Essential pharmacophoric feature were identified using ligand Scout. The common pharmacophoric features were identified by Pharmacophore mapping, three pharmacophoric sites were found to be hydrogen bond acceptor and other two were hydrogen bond donor. Pharmacophoric feature is shown by color coding. In addition docking study was also performed using Molegro 5.0, to establish theoretical drug receptor interaction between ligands and DPP-IV enzyme. It was found that all the ligands formed a hydrogen bond inte...

To reduce the CO2 emissions associated with the manufacture of portland cement (PC), an efficient... more To reduce the CO2 emissions associated with the manufacture of portland cement (PC), an efficient alternative like an alkali-activated binder (AAB) is the requirement of the industry. To promote the use of AAB in construction activities, a practically implementable mix proportion is required. Owing to the several raw ingredients of AAB concrete and their associated uncertainties, partial replacement of PC by AAB may be adopted instead of complete replacement as per industrial requirements. Hence, the present study aims to determine an optimal proportion for partial replacement of PC with AAB and recommend a technique for it based on site conditions. Three modes of partial replacement are followed: combining all the dry ingredients for AAB and PC followed by the addition of the requisite liquids (PAM); combining the PC and the AAB concrete in two horizontal layers (PAH); and two vertical layers (PAV). 28-day old specimens are exposed to 10% v/v solutions of HCl, H2SO4, and HNO3 to ev...

Materials Today: Proceedings, 2020

Nanorods of pure and Mn doped ZnO were synthesized by precipitation method. Thick films of synthe... more Nanorods of pure and Mn doped ZnO were synthesized by precipitation method. Thick films of synthesized materials were prepared by screen printing method. Structural and morphological characterizations were carried out by XRD, FESEM and EDAX. The gas sensing characteristics of prepared thick films were checked for different gases i.e. Hydrogen Sulfide (H 2 S), Carbon dioxide (CO 2) and Liquefied Petroleum Gas (LPG). XRD analysis showed hexagonal wurtzite structure and high crystallalline nanorod of ZnO and Mn doped ZnO. The FE-SEM showed similar morphology. Mn doped ZnO thick films showed enhanced response to H 2 S gas than pure ZnO thick film for 600 ppm gas concentration. Among all Mn doped ZnO thick films, 6% Mn doped ZnO film showed good sensitivity and selectivity towards H 2 S as compared to the other test gases like CO 2 and LPG.

Research Journal of Pharmacy and Technology, 2018

Malaria is lethal infectious diseases in the world caused by the protozoal species Plasmodium cla... more Malaria is lethal infectious diseases in the world caused by the protozoal species Plasmodium claiming more lives than any other parasitic infections. Novel therapies are needed against malaria because of emergence of multidrug resistant plasmodium falciparum to existing drugs. Molecular modeling studies were performed by using three different QSAR methods, Comparative Molecular Field Analysis (CoMFA), Comparative similarity indices analysis (CoMSIA) and Hologram QSAR (HQSAR), to determine the factors required for the activity of these compounds. The developed models on one hundred and twelve 7-substituted 4-aminoquinoline derivatives showed good statistical significance in internal cross validation (q2) and non-cross validation (r2) values of 0.509, 0.992 by the CoMFA model and 0.358 0.838 by the CoMSIA model respectively for antimalarial activity. Structural features were correlated in terms of their several properties as steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor interactions. Furthermore, the bioactive conformation was explored and explained by docking of compounds the active binding site of lactate dehydrogenase of Plasmodium falciparum.

Current Trends in Biotechnology and Pharmacy

The QSAR study was performed on 21 derivatives of 4-substituted prolyl prolinenitriles using kNN-... more The QSAR study was performed on 21 derivatives of 4-substituted prolyl prolinenitriles using kNN-MFA method. The stepwise, genetic algorithm and simulated annealing was used for building the QSAR models. The most significant values of model generated were internal predictivity 73% (q2) and external predictivity 95% (pred_r2) by simulated annealing method, steric interactions play important role in determining DPP IV inhibitory activity. On the basis of contour plots provide by the QSAR analysis, ten novel compounds were designed, showed excellent DPP IV inhibitors predicted activity.

Der Pharma Chemica

The virtual screening carried out on the malarial inhibitors in search of generation of novel com... more The virtual screening carried out on the malarial inhibitors in search of generation of novel compound, till date no proper medication available for prophylactic of dangerous disease malarial. So in the seek of novel compounds three dimensional quantitative structure activity relationship analysis (3D-QSAR) performed using k nearest neighbor molecular field analysis (kNN MFA) method on a twenty 2,4,6-trisubstituted triazines derivatives as antimalarial agent by molecular design suite. The best model generated with 7.5 dissimilarity values with 2k and 2i as test set the statistical parameters were q 2 and Predr 2 for stepwise (0.8229 and 0.674), genetic algorithm (0.699 and 0.7521) and stimulated annealing (0.7069 and 0.6901) respectively. In virtual screening analysis the steric descriptor indicates that bulky groups were required for enhancing the activity at R position and on triazine ring, while the electrostatic groups suggested for attaching the electron donating and withdrawing groups at R position on triazine ring for enhancing the activity. Inhibition of the Tyr 108 leads to discontinue the metabolic process in protein, finally the enzyme fatal. The Tyr 108 of glutathione transferase interacts with morpholino ring. Thus structural requirement predicted by QSAR analysis and docking was used to design a noble compound.

International journal of engineering research and technology, Mar 10, 2021

ABSRACT Flouro chloro benzimidazolo substituted thiazolidinone derivatives synthesized by reactin... more ABSRACT Flouro chloro benzimidazolo substituted thiazolidinone derivatives synthesized by reacting 3-chloro, 4-flouro Ortho phenylenediamine with Para amino benzoic acid and followed by different aromatic aldehyde and thioglycolic acid in presence of aluminium chloride. The compound shows absorption bands ranging from 3433-3320 cm-1 for N-H, 3149-3034 cm-1 for C-H aromatic stretching and 1521-1342 cm-1 for NO 2 functional group. In 1 HNMR the presence of methylene proton and methyl protons between δ 2.49 ppm and δ 3.31 ppm respectively was observed respectively. For aromatic protons multiplets were observed between δ 6.8-7.25 ppm and N-H δ 6.8ppm. A series of 7 derivatives were prepared and 7 were tested for Antibacterial activity on Gram (+ve) and Gram (-ve) bacteria. Derivatives were confirmed by TLC, Melting point, IR, NMR and Mass spectrometry. In Antibacterial activity SP203, SP206, SP207 have shown better activity against Gram negative bacteria E coli, and SP201 and SP207 have...

IOP Conference Series: Materials Science and Engineering, 2021

In this paper, we report precipitation method for preparation of pure and Cd-ZnO nanorod using di... more In this paper, we report precipitation method for preparation of pure and Cd-ZnO nanorod using different doing concentration. Thick films are fabricated by screen printing technique. For structural, morphological, compositional and optical characteristics of fabricated thick films X-ray diffraction technique (XRD), field-emission scanning electron microscopy (FESEM), energy dispersive X-ray technique and UV–visible spectroscopy were used. To check gas sensing properties, hydrogen sulphide (H2S), carbon dioxide (CO2), liquid petroleum gas (LPG), ammonia vapour (NH3), ethanol vapour and hydrogen (H2) gases were used. The excellent gas response was obtained for 3.0 wt.% Cd-ZnO towards ethanol among all Cd-ZnO thick films at operating temperature 573 °K.

The molecule is inserted on the workspace of the Ligand scout 3.30b trial version. Energy was min... more The molecule is inserted on the workspace of the Ligand scout 3.30b trial version. Energy was minimized by MMFF94 and pharmacophore part of compound is created which shows the hydrogen bonding, hydrophobic bonding and aromatic environment. Pharmacophore mapping shows hydrogen bond, hydrophobic bonding and aromatic hydrogen. The pdb (2OLE) of protein, ligand and reference (vildagliptin) is inserted on the workspace of the Molegro virtual docker 5.0 trial. Preparation of protein as well as ligand done, create surface area of protein, detection of cavity. The reference compound taken in docking is vildagliptin. The parameter selected in the docking studies were moldock optimizer, number of runs 10, population size 50, cross over rate 0.90 and max iteration 2000 and cavity selected is user define. Docking studies help in checking the interaction between protein and the ligand, interaction shows in docking are Glu 205, Arg 125, Gly 741, Trp 629, Ala 654, Asn 710, Asp 708, Val 711, His 74...

Three dimensional quantitative structure activity relationship (3D QSAR) analysis using k nearest... more Three dimensional quantitative structure activity relationship (3D QSAR) analysis using k nearest neighbor molecular field analysis (kNN MFA) method was performed on a series of Triazepane derivatives as dipeptidyl peptidase IV (DPP IV) inhibitors using molecular design suite (VLifeMDS). This study was performed with 22 compounds (data set) using sphere exclusion (SE) algorithm method for the division of the data set into training and test set. KNN-MFA methodology with stepwise (SW), simulated annealing (SA) and genetic algorithm (GA) was used for building the QSAR models. The predictive models were generated with SW-kNN MFA. The most significant model is having internal predictivity 72.62% (q2 = 0.7262) and external predictivity 47.06 % (pred_r2 = 0.4706).

Bioorganic Chemistry, 2022

This work presented the first report on designing, synthesizing of novel pyrazole-triazole-persul... more This work presented the first report on designing, synthesizing of novel pyrazole-triazole-persulfonimide (7a-i) and pyrazole-triazole-aryl derivatives (8a-j) via click reaction using CuI catalyst and evaluated for their anti-diabetic activity and DPP-4 inhibitory effect. Click reactions went smoothly with CuI catalyst in the presence of tridentate chelating ligands and produced copper-free target pyrazole-triazole-persulfonimide analogues in excellent yield at RT. The designed compounds were docked against DPP-4 enzyme and showed excellent interaction with active amino acids residue. Further, all novel pyrazole-triazole-persulfonimide and pyrazole-triazole derivatives were subjected to enzyme-based in vitro DPP-4 inhibitory activity. Based on the SAR study DPP-4 inhibitory capacity compounds 7f (9.52 nM) and 8h (4.54 nM) possessed the significant inhibition of DPP-4. Finally compounds 7f and 8h were evaluated for their in vivo anti-diabetic activity using STZ induced diabetic mice model, and 8h showed a significant diabetic control effect compared to the sitagliptin drug. These studies demonstrated that the novel pyrazole-triazole-persulfonimide and pyrazole-triazole-aryl derivatives might be used as the leading compounds to develop novel DPP-4 inhibitors as potential anti-diabetic agents.

Molecular modeling analysis performed by k nearest neighbor molecular field analysis (kNN MFA) to... more Molecular modeling analysis performed by k nearest neighbor molecular field analysis (kNN MFA) to recognize the necessary structural requirements of 1,3-diaryl propenone derivatives in 3D chemical space for adjusting modulation of the antimalarial activity. In study 14 compounds were selected randomly, using sphere exclusion (SE) algorithm and random selection method struture divided into training and test set. kNN-MFA methodology with stepwise (SW), simulated annealing (SA) and genetic algorithm (GA) was used for building the QSAR models. Predictive models were generated with SW-kNN MFA. The most significant model 1 is having internal predictivity 64.24% (q2 = 64.24) and external predictivity 61.57 % (pred_r2 = 0.61.57). Model showed that steric (S_584), and electrostatic (E-295) interactions play important role in determining DPP IV inhibitory activity.

A simple, precise, accurate, rapid and reproducible reverse phase high performance liquid chromat... more A simple, precise, accurate, rapid and reproducible reverse phase high performance liquid chromatographic procedure is developed for simultaneous determination of Ciprofloxacin Hydrochloride and Tinidazole in tablet formulations. The mobile phase used was a combination of acetonitrile: water: triethylamine (30:67:3) v/v and the pH was adjusted to 6.0±0.1 by addition of 50% ortho phosphoric acid. The detection of the tablet dosage form was carried out at 296 nm and a flow rate employed was 1ml/min. Linearity was obtained in the concentration range of 2-16 mg/ml of Ciprofloxacin Hydrochloride and 5 -55 mg/ml of Tinidazole with a correlation coefficient of 0.9992 and 0.9996 respectively. The results of the analysis were validated statistically and recovery studies confirmed the accuracy of the proposed method. The developed method has been successfully used for the simultaneous estimation of both drugs in commercial formulation.

Novel DPP-IV (Dipeptidyl peptidase-IV) inhibitors were designed based on a previously described s... more Novel DPP-IV (Dipeptidyl peptidase-IV) inhibitors were designed based on a previously described series diabetes. Despite years of continual efforts, diabetes is still one of the most dangerous diseases in the world. The enzyme which increases the level of glucose in the body is DPP-IV. Inhibition of DPPIV is currently explored as a novel therapy for treatment of type 2 diabetes. In view of that we have attempt to design a novel DP-IV inhibiting agents through molecular modeling. Essential pharmacophoric feature were identified using ligand Scout. The common pharmacophoric features were identified by Pharmacophore mapping, three pharmacophoric sites were found to be hydrogen bond acceptor and other two were hydrogen bond donor. Pharmacophoric feature is shown by color coding. In addition docking study was also performed using Molegro 5.0, to establish theoretical drug receptor interaction between ligands and DPP-IV enzyme. It was found that all the ligands formed a hydrogen bond inte...

To reduce the CO2 emissions associated with the manufacture of portland cement (PC), an efficient... more To reduce the CO2 emissions associated with the manufacture of portland cement (PC), an efficient alternative like an alkali-activated binder (AAB) is the requirement of the industry. To promote the use of AAB in construction activities, a practically implementable mix proportion is required. Owing to the several raw ingredients of AAB concrete and their associated uncertainties, partial replacement of PC by AAB may be adopted instead of complete replacement as per industrial requirements. Hence, the present study aims to determine an optimal proportion for partial replacement of PC with AAB and recommend a technique for it based on site conditions. Three modes of partial replacement are followed: combining all the dry ingredients for AAB and PC followed by the addition of the requisite liquids (PAM); combining the PC and the AAB concrete in two horizontal layers (PAH); and two vertical layers (PAV). 28-day old specimens are exposed to 10% v/v solutions of HCl, H2SO4, and HNO3 to ev...

Materials Today: Proceedings, 2020

Nanorods of pure and Mn doped ZnO were synthesized by precipitation method. Thick films of synthe... more Nanorods of pure and Mn doped ZnO were synthesized by precipitation method. Thick films of synthesized materials were prepared by screen printing method. Structural and morphological characterizations were carried out by XRD, FESEM and EDAX. The gas sensing characteristics of prepared thick films were checked for different gases i.e. Hydrogen Sulfide (H 2 S), Carbon dioxide (CO 2) and Liquefied Petroleum Gas (LPG). XRD analysis showed hexagonal wurtzite structure and high crystallalline nanorod of ZnO and Mn doped ZnO. The FE-SEM showed similar morphology. Mn doped ZnO thick films showed enhanced response to H 2 S gas than pure ZnO thick film for 600 ppm gas concentration. Among all Mn doped ZnO thick films, 6% Mn doped ZnO film showed good sensitivity and selectivity towards H 2 S as compared to the other test gases like CO 2 and LPG.

Research Journal of Pharmacy and Technology, 2018

Malaria is lethal infectious diseases in the world caused by the protozoal species Plasmodium cla... more Malaria is lethal infectious diseases in the world caused by the protozoal species Plasmodium claiming more lives than any other parasitic infections. Novel therapies are needed against malaria because of emergence of multidrug resistant plasmodium falciparum to existing drugs. Molecular modeling studies were performed by using three different QSAR methods, Comparative Molecular Field Analysis (CoMFA), Comparative similarity indices analysis (CoMSIA) and Hologram QSAR (HQSAR), to determine the factors required for the activity of these compounds. The developed models on one hundred and twelve 7-substituted 4-aminoquinoline derivatives showed good statistical significance in internal cross validation (q2) and non-cross validation (r2) values of 0.509, 0.992 by the CoMFA model and 0.358 0.838 by the CoMSIA model respectively for antimalarial activity. Structural features were correlated in terms of their several properties as steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor interactions. Furthermore, the bioactive conformation was explored and explained by docking of compounds the active binding site of lactate dehydrogenase of Plasmodium falciparum.

Current Trends in Biotechnology and Pharmacy

The QSAR study was performed on 21 derivatives of 4-substituted prolyl prolinenitriles using kNN-... more The QSAR study was performed on 21 derivatives of 4-substituted prolyl prolinenitriles using kNN-MFA method. The stepwise, genetic algorithm and simulated annealing was used for building the QSAR models. The most significant values of model generated were internal predictivity 73% (q2) and external predictivity 95% (pred_r2) by simulated annealing method, steric interactions play important role in determining DPP IV inhibitory activity. On the basis of contour plots provide by the QSAR analysis, ten novel compounds were designed, showed excellent DPP IV inhibitors predicted activity.

Der Pharma Chemica

The virtual screening carried out on the malarial inhibitors in search of generation of novel com... more The virtual screening carried out on the malarial inhibitors in search of generation of novel compound, till date no proper medication available for prophylactic of dangerous disease malarial. So in the seek of novel compounds three dimensional quantitative structure activity relationship analysis (3D-QSAR) performed using k nearest neighbor molecular field analysis (kNN MFA) method on a twenty 2,4,6-trisubstituted triazines derivatives as antimalarial agent by molecular design suite. The best model generated with 7.5 dissimilarity values with 2k and 2i as test set the statistical parameters were q 2 and Predr 2 for stepwise (0.8229 and 0.674), genetic algorithm (0.699 and 0.7521) and stimulated annealing (0.7069 and 0.6901) respectively. In virtual screening analysis the steric descriptor indicates that bulky groups were required for enhancing the activity at R position and on triazine ring, while the electrostatic groups suggested for attaching the electron donating and withdrawing groups at R position on triazine ring for enhancing the activity. Inhibition of the Tyr 108 leads to discontinue the metabolic process in protein, finally the enzyme fatal. The Tyr 108 of glutathione transferase interacts with morpholino ring. Thus structural requirement predicted by QSAR analysis and docking was used to design a noble compound.