Filtration of Natural Derivatives as MAO Inhibitors by Virtual Screening: A Potential Lead for Neurodegenerative Disorders.

AIM: The purpose of the current study was to explore the virtual library for the screening against Monoamine oxidase (MAO) isoforms. An in-house library of natural based ligands was docked within the active sites of MAO isoforms and their in vitro study was also conducted. OBJECTIVE: The prime objective of the current study was to screen and validate the natural-based derivatives for MAO inhibitory action with the least adverse effects and get molecular aspects about further structural modifications on the most active leads. BACKGROUND: The importance of MAOs in controlling the activity of the central nervous system has been extensively studied. Our goal in this work is to identify a prospective natural lead molecule that has a stronger affinity for the MAO enzyme in order to produce a more effective natural candidate for a neurological agent. RESULTS: In order to get insight into how different categories of natural compounds interact with the targeted protein, we virtually screened the numerous natural compound categories in the current study. Rhamnetin, quercetin, piperine, eugenol, and umbelliferone showed the highest dock scores in the case of MAO-B, with scores of -10.57, -9.938, -9.445, and 7.821, respectively. For MAO-A, umbelliferone, curcumin, caffeic acid, and quercetin, the corresponding dock scores were -8.001, -7.941, -7.357, and -6.658. Additionally, an in vitro MAO inhibitory experiment was utilized to assess the top-ranked compounds with the best docking scores. The most potent Human Monoamine oxidase (hMAO-A) inhibitor, with an IC50 of 10.98±0.006 M and a selectivity index (SI) of 0.607, was discovered to be the compound umbelliferone. Rhamnetin, the lead chemical, has demonstrated hMAO-B activity with a value of 10.32±0.044 M (SI value of 3.096). CONCLUSION: These natural potential ligands have been found remarkable to the standard compounds against MAO-A and MAO-B, and they could be used as a lead chemical in the development of novel therapeutic candidates. The in silico screening results and in vitro hMAO inhibitory efficacy exhibited strong correlations.

Curcumin derivatives linked to a reduction of Oxidative stress in Mental Dysfunctions and inflammatory disorders.

Stress is a critical factor in the etiology of inflammation and neurodegeneration. The risk factor for the majority of psychiatric disorders is oxidative stress-induced depression. Mitochondrial damage and oxidative stress are associated with the development of neurodegenerative disorders. During aging, the brain and associated regions become more susceptible due to oxidative stress. The leading cause of oxidative stress is the continuous generation of ROS (reactive oxygen species) and RNS (Reactive nitrogen species) endogenously or exogenously. In this review, discussion on a potent antioxidant natural constituent "curcumin" has been made to alleviate many pathological and neurological disorders. A focused compilation of vast and informative research on the potential of curcumin as a magical moiety used therapeutically has been done in search of its role in controlling the neurological and similar disorders induced by oxidative stress.

Insights on Quercetin Therapeutic Potential for Neurodegenerative Diseases and its Nano-technological Perspectives.

The neurodegeneration process begins in conjunction with the aging of the neurons. It manifests in different parts of the brain as Aß plaques, neurofibrillary tangles, Lewy bodies, Pick bodies, and other structures, which leads to progressive loss or death of neurons. Quercetin (QC) is a flavonoid compound found in fruits, tea, and other edible plants have antioxidant effects that have been studied from subcellular compartments to tissue levels in the brain. Also, quercetin has been reported to possess a neuroprotective role by decreasing oxidative stress-induced neuronal cell damage.The use of QC for neurodegenerative therapy, the existence of the blood-brain barrier (BBB) remains a significant barrier to improving the clinical effectiveness of the drug, so finding an innovative solution to develop simultaneous BBB-crossing ability of drugs for treating neurodegenerative disorders and improving neurological outcomes is crucial. The nanoparticle formulation of QC is considered beneficial and useful for its delivery through this route for the treatment of neurodegenerative diseases seems necessary. Increased QC accumulation in the brain tissue and more significant improvements in tissue and cellular levels are among the benefits of QC-involved nanostructures.

New Approaches and Advancements in Drug Development from Phenolic P-coumaric Acid.

P-coumaric acid is a common dietary polyphenol present in fruits, vegetables, and cereals in conjugated and free form. The toxicity profile of the drug is very low, and it exhibits many pharmacological actions (antihypertensive, anti-inflammatory, anticancer, antimicrobial activity, antidiabetic, anticancer, and antioxidant effect). P-coumaric acid also acts as a free radical scavenger and inhibits various enzymes, which generate free radicals. It is also used as the raw material for the preparation of preservatives, vanillin, sports foods, skin defense agents, and as a cross-linker for the formation of edible films and food gels. The current study is based upon biological effectiveness, molecular docking, SAR, sources of p-coumaric acid, and related derivatives.

Withdrawal Notice: Lead Optimization from Natural Ligands by In-Silico Approach for Discovering Potential Monoamine Oxidasesinhibitors (MAOIs)

The article has been withdrawn at the request of the authors and editor of the journal Current Drug Metabolism.Bentham Science apologizes to the readers of the journal for any inconvenience this may have caused.The Bentham Editorial Policy on Article Withdrawal can be found at https://benthamscience.com/editorial-policies-main.php. Bentham Science Disclaimer: It is a condition of publication that manuscripts submitted to this journal have not been published and will not be simultaneously submitted or published elsewhere. Furthermore, any data, illustration, structure or table that has been published elsewhere must be reported, and copyright permission for reproduction must be obtained. Plagiarism is strictly forbidden, and by submitting the article for publication the authors agree that the publishers have the legal right to take appropriate action against the authors, if plagiarism or fabricated information is discovered. By submitting a manuscript, the authors agree that the copyright of their article is transferred to the publishers if and when the article is accepted for publication.

Natural based piperine derivatives as potent monoamine oxidase inhibitors: an in silico ADMET analysis and molecular docking studies.

Neurodegenerative disorders follow numerous pathological ways concerning overexpression of monoamine oxidase and formation of reactive oxygen species. The computational design of the piperine derivatives has given the significant MAO inhibitors with considerable antioxidant potential. Molecular docking provided the mechanistic insight of the compounds within the hMAO active site. In the current study we have prepared a series of compounds related to piperine and investigated them through monoamine oxidase A and B assay and evaluated the free radical scavenging activity. The synthesized compounds were analyzed by using in silico techniques within the active site of MAO and the ADMET properties were also calculated. The results obtained in this study indicated the interesting therapeutic potential of some compounds such as 7and 17c as most promising hMAO-A inhibitors whereas compounds 15, 5 and 17b were found as hMAO-B inhibitors. Moreover, we assessed the antioxidant potential of the piperine analogues and compounds 5, 17b, and 7 showed very modest antioxidant activity against DPPH and H2O2 radicals. The outcome of the study indicating that the piperine related derivatives are found as considerable MAO inhibitors and antioxidants. Moreover, the SAR structure activity relationships are depicting the structural features required for the MAO inhibition. In case of MAO activity, good correlations were found among the calculated and experimental results.

Computational Analysis and Synthesis of Syringic Acid Derivatives as Xanthine Oxidase Inhibitors.

BACKGROUND: Xanthine oxidase (XO; EC 1.17.3.2) has been considered as a potent drug target for the cure and management of pathological conditions prevailing due to high levels of uric acid in the bloodstream. The role of xanthine oxidase has been well established in the generation of hyperuricemia and gout due to its important role in catalytic oxidative hydroxylation of hypoxanthine to xanthine and further catalyses of xanthine to generate uric acid. In this research, syringic acid, a bioactive phenolic acid was explored to determine the capability of itself and its derivatives to inhibit xanthine oxidase. OBJECTIVE: The study aimed to develop new xanthine oxidase inhibitors from natural constituents along with the antioxidant potential. METHODS: In this report, we designed and synthesized syringic acid derivatives hybridized with alcohol and amines to form ester and amide linkage with the help of molecular docking. The synthesized compounds were evaluated for their antioxidant and xanthine oxidase inhibitory potential. RESULTS: Results of the study revealed that SY3 produces very good xanthine oxidase inhibitory activity. All the compounds showed very good antioxidant activity. The enzyme kinetic studies performed on syringic acid derivatives showed a potential inhibitory effect on XO ability in a competitive manner with IC50 value ranging from 07.18µM-15.60µM and SY3 was revealed as the most active derivative. Molecular simulation revealed that new syringic acid derivatives interacted with the amino acid residues SER1080, PHE798, GLN1194, ARG912, GLN 767, ALA1078 and MET1038 positioned inside the binding site of XO. Results of antioxidant activity revealed that all the derivatives showed very good antioxidant potential. CONCLUSION: Molecular docking proved to be an effective and selective tool in the design of new syringic acid derivatives .This hybridization of two natural constituents could lead to desirable xanthine oxidase inhibitors with improved activity.

Lead optimization for promising monoamine oxidase inhibitor from eugenol for the treatment of neurological disorder: synthesis and in silico based study.

Natural based inhibitors of monoamine oxidase are promising drug candidates for the treatment of several neurodegenerative and neuropsychological disorders including depression, anxiety, Parkinson's disease and Alzheimer's disease. In the present study we designed and synthesized the eugenol based derivatives and investigated them for human MAO inhibitory potential as promising candidates for therapeutics of neurological disorders. Moreover, radical scavenging activity of designed derivatives was tested by and H2O2 and DPPH scavenging methods. Eugenol based derivatives were designed and synthesized for human MAO inhibitory action. The in silico and in vitro models were utilized for the evaluation of hMAO inhibition. The insight into molecular interactions among the compounds and both hMAO-A and hMAO-B active site was achieved by molecular docking studies. The two spectrophotometric titrations techniques were used to evaluate antioxidant potential. Compounds 5b and 16 were found as most active hMAO-A inhibitors with IC50 values of 5.989 ± 0.007 µM and 7.348 ± 0.027 µM respectively, through an appreciable selectivity index value of 0.19 and 0.14 respectively. In case of hMAO-B inhibition compounds 13a and 13b were found as most active hMAO-B inhibitors with IC50 values of 7.494 ± 0.014 µM and 9.183 ± 0.034 µM receptively and outstanding value of selectivity index of 5.14 and 5.72 respectively. Radical scavenging assay showed that compounds 5b, 5a, 9b, 9a were active antioxidants. The findings of present study indicated excellent correlation among dry lab and wet lab hMAO inhibitory experiments. Interestingly, the compounds exhibiting better MAO inhibition activity was also appeared as good antioxidant agents.

In silico design and synthesis of hesperitin derivatives as new xanthine oxidase inhibitors.

BACKGROUND: Hesperitin, a naturally occurring flavonoid was hybridized with phenolic acids to evaluate its potential to inhibit the activity of xanthine oxidase (XO), a key enzyme which catalyses xanthine to uric acid which is found to be associated with gout and many life style related disorders. OBJECTIVE: To develop new xanthine oxidase inhibitors from natural constituents along with antioxidant potential. METHOD: In this report, we designed and synthesized hesperitin derivatives hybridized with natural phenolic acids to form ester linkage with the help of molecular docking. The synthesized compounds were evaluated for their antioxidant and xanthine oxidase inhibitory potential. RESULTS: The in vitro xanthine oxidase inhibitory activity and enzyme kinetics studies showed that hesperitin derivatives displayed a potential inhibition against XO in competitive manner with IC50 value ranging from 9.0 to 23.15 µM and HET4 was revealed as most active derivative. Molecular simulation revealed that new hesperitin derivatives interacted with the amino acid residues SER1080, PHE798, GLN1194, ARG912, THR1083, ALA1078 and MET1038 located within the active cavity of XO. Results of antioxidant activity revealed that all the derivatives showed very good antioxidant potential. CONCLUSION: Taking advantage of molecular docking, this hybridization of two natural constituent could lead to desirable xanthine oxidase inhibitors with improved activity.

In silico design and synthesis of targeted rutin derivatives as xanthine oxidase inhibitors.

BACKGROUND: Xanthine oxidase is an important enzyme of purine catabolism pathway and has been associated directly in pathogenesis of gout and indirectly in many pathological conditions like cancer, diabetes and metabolic syndrome. In this research rutin, a bioactive flavonoid was explored to determine the capability of itself and its derivatives to inhibit xanthine oxidase. OBJECTIVE: To develop new xanthine oxidase inhibitors from natural constituents along with antioxidant potential. METHOD: In this report, we designed and synthesized rutin derivatives hybridized with hydrazines to form hydrazides and natural acids to form ester linkage with the help of molecular docking. The synthesized compounds were evaluated for their antioxidant and xanthine oxidase inhibitory potential. RESULTS: The enzyme kinetic studies performed on rutin derivatives showed a potential inhibitory effect on XO ability in competitive manner with IC50 value ranging from 04.708 to 19.377 µM and RU3a 3 was revealed as most active derivative. Molecular simulation revealed that new rutin derivatives interacted with the amino acid residues PHE798, GLN1194, ARG912, GLN 767, ALA1078 and MET1038 positioned inside the binding site of XO. Results of antioxidant activity revealed that all the derivatives showed very good antioxidant potential. CONCLUSION: Taking advantage of molecular docking, this hybridization of two natural constituent could lead to desirable xanthine oxidase inhibitors with improved activity.

Mechanistic approach towards interaction of newly synthesized Hesperidin derivatives against xanthine oxidase.

Xanthine oxidase is an important enzyme of purine catabolism pathway and has been associated directly in pathogenesis of gout and indirectly in many pathological conditions like cancer, diabetes and metabolic syndrome. In this research Hesperidin, a bioactive flavonoid was explored to determine the capability of itself and its derivatives to inhibit xanthine oxidase. The design and synthesis of Hesperidin derivatives hybridized with hydrazines to form hydrazides and anilines was performed with the help of molecular docking. The synthesized compounds were evaluated for their antioxidant and xanthine oxidase inhibitory potential. The enzyme kinetic studies performed on newly synthesized derivatives showed a potential inhibitory effect on XO ability in competitive manner with IC50 value ranging from 00.263 µM - 14.870 µM and 3HDa1 was revealed as most active derivative. Molecular simulation revealed that new Hesperidin derivatives interacted with the amino acid residues PHE798, GLN1194, ARG912, THR585, SER1080 and MET1038 positioned inside the binding site of XO. Results of antioxidant activity revealed that all the derivatives showed very good antioxidant potential. Taking advantage of molecular docking, this hybridization of two natural constituent could lead to desirable xanthine oxidase inhibitors with improved activity.

In Silico and 3D QSAR Studies of Natural Based Derivatives as Xanthine Oxidase Inhibitors.

BACKGROUND: A large number of disorders and their symptoms emerge from deficiency or overproduction of specific metabolites has drawn the attention for the discovery of new therapeutic agents for the treatment of disorders. Various approaches such as computational drug design have provided the new methodology for the selection and evaluation of target protein and the lead compound mechanistically. For instance, the overproduction of xanthine oxidase causes the accumulation of uric acid which can prompt gout. OBJECTIVE: In the present study we critically discussed the various techniques such as 3-D QSAR and molecular docking for the study of the natural based xanthine oxidase inhibitors with their mechanistic insight into the interaction of xanthine oxidase and various natural leads. CONCLUSION: The computational studies of deferent natural compounds were discussed as a result the flavonoids, anthraquinones, xanthones shown the remarkable inhibitory potential for xanthine oxidase inhibition moreover the flavonoids such as hesperidin and rutin were found as promising candidates for further exploration.

In Silico Design, Synthesis of Hybrid Combinations: Quercetin Based MAO Inhibitors with Antioxidant Potential.

BACKGROUND: Monoamine oxidase (MAO) is a critical target used for the cure of neuropsychological diseases. OBJECTIVE: A series of quercetin based derivatives was designed, synthesized, and evaluated as novel multifunctional agents against monoamine oxidase A and B with antioxidant potential. METHODS: Hybrid derivatives based on quercetin were synthesized and screened for hMAO inhibition along with antioxidant activity. Molecular docking was performed to explicate the rationale of the different MAO (IC50) values and to explain the presence of inhibitory activity against specificity, respectively. RESULTS: The results of in vitro hMAO inhibition showed that compound 8a, 6c, and 4 were found as potent hMAO-A inhibitors whereas compounds 6b, 6a, and 6d were observed as potent hMAO-B inhibitors. The DPPH radical scavenging activity showed that compounds 6b, 6a, and 4 exhibited a promising antioxidant potential with IC50 values 5.931±0.007, 6.421±0.037, and 8.516±0.098 respectively. Moreover, the compound 6b, 6a, and 4 exhibited remarkable H2O2 scavenging potential with IC50 values 05.80±0.004 µM, 06.20±0.009 µM, and 07.66±0.009 µM respectively. CONCLUSION: The results of docking studies were found in good correlation with experimental MAO inhibition studies. Moreover, the mechanistic insight into the docking poses was also explored by binding interactions of quercetin based derivatives inside the dynamic site of hMAO-A and hMAO-B. It was also noticed that the potent MAO inhibitors were also acting as better antioxidants as evaluated through DPPH radical scavenging activity and H2O2 radical scavenging assay.

Quercetin and Related Chromenone Derivatives as Monoamine Oxidase Inhibitors: Targeting Neurological and Mental Disorders.

Monoamine oxidase inhibitions are considered as important targets for the treatment of depression, anxiety, and neurodegenerative disorders, including Alzheimer's and Parkinson's diseases. This has encouraged many medicinal chemistry research groups for the development of most promising selective monoamine oxidase (MAO) inhibitors. A large number of plant isolates also reported for significant MAO inhibition potential in recent years. Differently substituted flavonoids have been prepared and investigated as MAO-A and MAO-B inhibitors. Flavonoid scaffold showed notable antidepressant and neuroprotective properties as revealed by various and established preclinical trials. The current review made an attempt to summarizing and critically evaluating the new findings on the quercetin and related flavonoid derivatives functions as potent MAO isoform inhibitors.

In Silico Design and Synthesis of Targeted Curcumin Derivatives as Xanthine Oxidase Inhibitors.

BACKGROUND: Curcumin is a well-known pharmacophore and some of its derivatives are shown to target xanthine oxidase (XO) to alleviate disorders caused by the excess production of uric acid. OBJECTIVE: Curcumin based derivatives were designed, synthesized and evaluated for their antioxidant and xanthine oxidase inhibitory potential. METHOD: In this report, we designed and synthesized two series of curcumin derivatives modified by inserting pyrazole and pyrimidine ring to central keto group. The synthesized compounds were evaluated for their antioxidant and xanthine oxidase inhibitory potential. RESULTS: Results showed that pyrazole analogues of curcumin produced excellent XO inhibitory potency with the IC50 values varying from 06.255 µM to 10.503 µM. Among pyrimidine derivatives compound CU3a1 having ortho nitro substitution exhibited more potent xanthine oxidase inhibitory activity than any other curcumin derivative of this series. CONCLUSION: Curcumin derivatives CU5b1, CU5b2, CU5b3, and CU3a1 showed a potent inhibitory activity against xanthine oxidase along with good antioxidant potential.

Flavonoids and Anthranquinones as Xanthine Oxidase and Monoamine Oxidase Inhibitors: A New Approach Towards Inflammation and Oxidative Stress.

The development of xanthine oxidase and monoamine oxidase inhibitors led to important breakthroughs in the therapy of oxidative damage, hyperuricemia, gout, neurological, neuropsychiatric disorders and management of reperfusion injury. Drugs obtained from natural sources play an important role in the treatment of various pathological disorders and act as a lead compound for the discovery of new synthetic drug substances. In this review, various pharmacological effects produced by the inhibition of xanthine oxidase and monoamine oxidase through natural and synthetic flavonoids as well as anthraquinones are discussed in detail. Several methods have been designed for monitoring enzymatic activity and its inhibitor screening of bioactive natural and synthetic flavonoids and anthraquinones. In this review, all the in-vitro and other computational approaches are critically discussed which provided the clue about structure activity requirements for further precise modifications on the basic scaffold.

Exploration of Umbelliferone Based Derivatives as Potent MAO Inhibitors: Dry vs. Wet Lab Evaluation.

BACKGROUND: Monoamine oxidase inhibitors are potential drug candidates within therapeutics of different neuropsychological and neurodegenerative disorders including anxiety, depression and Parkinson's disease. OBJECTIVE: We investigated the MAO inhibitory effects of the umbelliferone based derivatives for the treatment of neurological disorders. The potential antioxidant effects of the derivatives were evaluated by DPPH and H2O2 scavenging methods. METHOD: A series of different umbelliferone derivatives was designed and synthesized, and the derivatives were screened for hMAO-A and hMAO-B inhibition. Moreover, the mechanistic insight for enzyme- compound infractions was achieved by docking simulation. The antioxidant potential was dually assessed by two spectrophotometric titrations methods. RESULTS: Compound 5 with bromo 5-bromo-isatin exhibited a remarkable hMAO-A inhibitory potential (7.473±0.035 µM and the selectivity index of 0.14) revealing the impact of hybrid coumarin and 5- bromo-2-oxoindolin-3-yl ring with hydrazine linker on the hMAO-A active site. Compound 13 exhibited significant hMAO-B inhibition with an IC50 value of 10.32±0.044µM with an exceptional selectivity index of 8.55. Incorporation of 2-hydroxy-2-phenylacetate moiety on 2-oxo-2H-chromen ring led the important binding infractions within the hMAO active site. CONCLUSION: Our findings revealed a good correlation between experimental MAO inhibition and docking score by computational studies. Notably, the compounds with remarkable MAO inhibitory potential were also observed as potential antioxidants.

Hybrid caffeic acid derivatives as monoamine oxidases inhibitors: synthesis, radical scavenging activity, molecular docking studies and in silico ADMET analysis.

BACKGROUND: Monoamine oxidase has been implicated in numerous neurological disorders. Although synthetic monoamine oxidase inhibitors (MAOI) have emerged with many side effects, the aspiration of natural based MAOI has greatly increased. As they exhibit fewer side effects and food interaction along with improved neuropharmacological profile. RESULTS: The in silico design of the caffeic acid derivatives led potent MAO inhibitors with remarkable antioxidant activity. The mechanistic insight of the compounds within the hMAO active site was achieved by molecular docking which led us to be more confident of the possible inhibition of MAO. CONCLUSIONS: The synthesized eugenol based ester of caffeic acid compound 7 exhibited MAO-A inhibition with IC50 values of 07.03 ± 0.022 µM with good selectivity (SI = 0.291) towards MAO-A. Conversely, two anilides compounds 2 and 1, bearing chloro and nitro group at 2, 4 positions showed MAO-A inhibition with IC50 values of 08.51 ± 0.017 µM and 08.87 ± 0.005 µM, respectively. Only one compound 5 was found as a significant MAO-B inhibitor with the IC50 value of 10.80 ± 0.024 µM. Moreover, compounds 1, 2, 4 and 9 have profoundly appeared as potent antioxidants as evaluated in duel assay by scavenging DPPH and H2O2.

3D-QSAR and in-silico Studies of Natural Products and Related Derivatives as Monoamine Oxidase Inhibitors.

BACKGROUND: The computational development of human monoamine oxidase (MAO) inhibitors led to advancement in drug design and the treatment of many neurodegenerative diseases and neuropsychiatric disorders. The computational development of human monoamine oxidase (MAO) inhibitors led to advancement in drug design and the treatment of many neurodegenerative diseases and neuropsychiatric disorders. Different natural heterocyclic structures are reported to display selective MAO inhibitory activity by preclinical and in-silico modeling. OBJECTIVE: Currently, the major interest is devoted to the study of natural based therapeutic agents from the different categories. Therefore, we presenting the review to critically discuss and outline the recent advances in our knowledge on the importance of natural and natural based ligand-MAO insilico methods for novel MAO inhibitors. DISCUSSION: Several natural and related synthetic heterocyclic compounds such as coumarins, ß- carboline, piperine, naphthoquinone, morpholine, caffeine, amphetamine moreover flavonoids, chalcones, xanthones, curcumin are discussed for their MAO inhibitory profile along with molecular docking and quantitative structure-activity relationship studies. CONCLUSION: It is clear that, by this computational drug design approach, more particular, reversible and potent compounds can be proposed as MAO inhibitors by exact changes on the fundamental framework.

Docking-Related Survey on Natural-Product-Based New Monoamine Oxidase Inhibitors and Their Therapeutic Potential.

BACKGROUND: This is an exciting period for research on monoamine oxidase and its effects on central nervous system. As the current hitting-one-target, therapeutic strategy has become quite inefficient for the treatment of various neurological disorders Objective: The objective of this review is to identify and critically discuss the computational development of multi-target natural and related ligand-MAO protein docking approaches in the study of monoamine oxidase (MAO) enzymes. DISCUSSION: Computational development of the new compounds from natural and related synthetic origin, active as MAO inhibitors (MAOIs) was discussed in some detail. The docking studies related to the alkaloids and their various categories secondary metabolites from plants like alkaloids, flavonoids and xanthones class of compounds specially caffeine, ß-carboline, naphthoquinone, morpholine, piperine, amphetamine and furthermore curcumin, eugenol, trans-Farnesol and many other extracted plant constituents with their docking studies were discussed in detail. CONCLUSION: It is apparent that, by this computational docking approach, more selective, reversible and potent molecules could be proposed as MAO inhibitors by precise modifications on the basic scaffold.