Evaluation of Fungal Activity Through In Silico Analysis of Medicinal Plants Against Exophiala Jeanselmei

Phaeohyphomycosis is a fungal infectious disease commonly called as dermal problem which is caused by dematiaceous fungi, Exophiala jeanselmei. Chitin was the main component of fungal cell and no effective inhibitor was identified still in chitin synthase I. The protein chitin synthase I play a major role in drug metabolism as well as signal processing molecule and therefore have been targeted in the present study. The medicinal plants being a solution for several human ailments, also act as a reservoir for secondary metabolites, has taken its credit as a cure from our ancient times. The biological activity of the Myricetin was analysed using the pass online tool. The value of Probability to be active (Pa) = 0.241 Probability to be inactive (Pi) = 0.021. The several compounds retrieved from the plants Acalypha indica, Achyranthus aspera, Brassica niger, Cassia auriculata, Cleome gynandra, Clitoria ternatea, Ipomoea hederaceae, Leucas aspera, Mimosa pudica, Phyllanthus niruri, Ocimum basilicum, Ocimum sanctum, Tridax procumbens, Vitex negundo and Waltheria indica were analyzed for its possible significant interaction with the target protein using molecular docking studies. The compound Myricetin had Binding energy of -7.32 Kcal/mol and formed hydrogen bonds with the residue HIS 29 showing the bond length of 1.8 Å and residue THR 3 showing the bond length of 1.9 Å. The future perspective of the study is to determine the stability of the protein-compound interaction through docking studies.

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Current Status and Future Perspective for Research on Medicinal Plants with Anticancerous Activity and Minimum Cytotoxic Value

Current Drug Targets ◽

10.2174/1389450120666190429120314 ◽

2019 ◽

Vol 20 (12) ◽

pp. 1227-1243

Author(s):

Hina Qamar ◽

Sumbul Rehman ◽

D.K. Chauhan

Keyword(s):

Side Effects ◽

Medicinal Plants ◽

Anticancer Agents ◽

Drug Targets ◽

Psidium Guajava ◽

Current Status ◽

Future Perspective ◽

Wide Range

Cancer is the second leading cause of morbidity and mortality worldwide. Although chemotherapy and radiotherapy enhance the survival rate of cancerous patients but they have several acute toxic effects. Therefore, there is a need to search for new anticancer agents having better efficacy and lesser side effects. In this regard, herbal treatment is found to be a safe method for treating and preventing cancer. Here, an attempt has been made to screen some less explored medicinal plants like Ammania baccifera, Asclepias curassavica, Azadarichta indica, Butea monosperma, Croton tiglium, Hedera nepalensis, Jatropha curcas, Momordica charantia, Moringa oleifera, Psidium guajava, etc. having potent anticancer activity with minimum cytotoxic value (IC50 >3μM) and lesser or negligible toxicity. They are rich in active phytochemicals with a wide range of drug targets. In this study, these medicinal plants were evaluated for dose-dependent cytotoxicological studies via in vitro MTT assay and in vivo tumor models along with some more plants which are reported to have IC50 value in the range of 0.019-0.528 mg/ml. The findings indicate that these plants inhibit tumor growth by their antiproliferative, pro-apoptotic, anti-metastatic and anti-angiogenic molecular targets. They are widely used because of their easy availability, affordable price and having no or sometimes minimal side effects. This review provides a baseline for the discovery of anticancer drugs from medicinal plants having minimum cytotoxic value with minimal side effects and establishment of their analogues for the welfare of mankind.

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Drug repurposing using similarity-based target prediction, docking studies and scaffold hopping of lefamulin

Letters in Drug Design & Discovery ◽

10.2174/1570180817999201201113712 ◽

2020 ◽

Vol 17 ◽

Author(s):

Shikha Sharma ◽

Shweta Sharma ◽

Vaishali Pathak ◽

Parwinder Kaur ◽

Rajesh Kumar Singh

Keyword(s):

In Silico ◽

Target Prediction ◽

Drug Repurposing ◽

Docking Studies ◽

Target Protein ◽

Future Perspective ◽

Antibacterial Drug ◽

Scaffold Hopping ◽

Target Proteins ◽

Renin Inhibitors

Aim: To investigate and validate the potential target proteins for drug repurposing of newly FDA approved antibacterial drug. Background: Drug repurposing is the process of assigning indications for drugs other than the one(s) that they were initially developed for. Discovery of entirely new indications from already approved drugs is highly lucrative as it minimizes the pipeline of the drug development process by reducing time and cost. In silico driven technologies made it possible to analyze molecules for different target proteins which are not yet explored. Objective: To analyze possible targets proteins for drug repurposing of lefamulin and their validation. Also, in silico prediction of novel scaffolds from lefamulin has been performed for assisting medicinal chemists in future drug design. Methods: A similarity-based prediction tool was employed for predicting target protein and further investigated using docking studies on PDB ID: 2V16. Besides, various in silico tools were employed for prediction of novel scaffolds from lefamulin using scaffold hopping technique followed by evaluation with various in silico parameters viz., ADME, synthetic accessibility and PAINS. Results: Based on the similarity and target prediction studies, renin is found as the most probable target protein for lefamulin. Further, validation studies using docking of lefamulin revealed the significant interactions of lefamulin with the binding pocket of the target protein. Also, three novel scaffolds were predicted using scaffold hopping technique and found to be in the limit to reduce the chances of drug failure in the physiological system during the last stage approval process. Conclusion: To encapsulate the future perspective, lefamulin may assist in the development of the renin inhibitors and, also three possible novel scaffolds with good pharmacokinetic profile can be developed into both as renin inhibitors and for bacterial infections.

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Biochemical Composition, Antibacterial and Anti-Biofilm Activities of Indian Medicinal Plants

Anti-Infective Agents ◽

10.2174/2211352518999200622152308 ◽

2020 ◽

Vol 18 ◽

Author(s):

Mulugeta Mulat ◽

Fazlurrahman Khan ◽

Archana Pandita

Keyword(s):

Antibacterial Activity ◽

Medicinal Plants ◽

Pathogenic Bacteria ◽

Chemical Constituents ◽

Multidrug Resistant ◽

Chloroform Extract ◽

Acetone Extract ◽

Biologically Active ◽

Ocimum Sanctum ◽

Agar Disc

Background: Medicinal plants have been used for treatments of various health ailments and the practices as a remedial back to thousands of years. Currently, plant-derived compounds used as alternative ways of treatment for multidrug-resistant pathogens. Objective: In the present study, various parts of six medical plants such as Solanum nigrum, Azadirachta indica, Vitex negundo, Mentha arvensis, Gloriosa superba, and Ocimum sanctum were extracted for obtaining biological active constituents. Methods: Soxhlet method of extraction was used for obtaining crude extracts. Agar disc diffusion and 96-well plate spectroscopic reading were used to detect the extract’s antibacterial and antibiofilm properties. Results: The obtained extracts were tested for antimicrobial and antibiofilm properties at 25 mg/mL concentrations. Maximum antibacterial activity was observed in O. sanctum chloroform extract (TUCE) against Staphylococcus aureus (24.33±1.52 mm), S. nigrum acetone extract (MAAC) against Salmonella Typhimurium (12.6 ± 1.5 mm) and Pseudomonas aeruginosa (15.0 ±2.0 mm). Only TUCE exhibited antibacterial activity at least a minimum inhibitory concentration of 0.781 mg/mL. Better antibiofilm activities were also exhibited by petroleum extracts of G. superba (KAPE) and S. nigrum (MAPE) against Escherichia coli, S. Typhimurium, P. aeruginosa and S. aureus. Moreover, S. nigrum acetone extract (MAAC) and O. sanctum chloroform extract (TUCE) were showed anti-swarming activity with a reduction of motility 56.3% against P. aeruginosa and 37.2% against S. aureus. MAAC also inhibits Las A activity (63.3% reduction) in P. aeruginosa. Conclusion: Extracts of TUCE, MAAC, MAPE, and KAPE were exhibited antibacterial and antibiofilm properties against the Gram-positive and Gram-negative pathogenic bacteria. GCMS identified chemical constituents are responsible for being biologically active.

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Antiviral and Immunity-modulating Natural Herbs in the Prevention of COVID-19

Research Journal of Pharmacognosy and Phytochemistry ◽

10.52711/0975-4385.2021.00014 ◽

2021 ◽

pp. 81-94

Author(s):

Sonali S Gadge

Keyword(s):

Immune System ◽

Medicinal Plants ◽

Nigella Sativa ◽

Curcuma Longa ◽

Antiviral Drug ◽

Herbal Medicines ◽

Echinacea Purpurea ◽

Black Pepper ◽

Tinospora Cordifolia ◽

Ocimum Sanctum

The COVID-19 has spread all over the world and there is no single drug or medicine for the prevention and the treatment of this deadly disease. One can get prevention from this disease by boosting the immune system. Persons with weak immune system e.g. children, elder patients or patients with preexisting diseases affect rapidly due to coronavirus. This novel coronavirus attacks mainly on the person immunity. For the centuries the herbal medicinal plants have many beneficial effects against deadly viruses. Herbal medicines provide a rich resource for new antiviral drug development. These natural agents interact with the life cycle of virus such as virus entry, replication, assembly and release. In this review, the importance, immunomodulator, antiviral and pharmacological activities of some medicinal plants, namely, Allium Sativum, Zingiber Officinalis, Cinnamomum zeylanicum, Curcuma longa, Ocimum sanctum, Glycyrrhiza glabra, Ginseng, Black pepper, Emblica officinalis, Withania somnifera, Tinospora cordifolia, Echinacea purpurea, Azadirachta indica, Piper betel, Eugenia caryophyllata, Cinchona calisaya, Nigella sativa, Cuminum cyminum are highlighted. These medicinal plants have many phytoconstituents like alkaloids, glycosides, terpenoids, flavonoids, lactones, polysaccharides, volatile oils, tannins, resins, etc which are helpful for boosting immunity and will help in the prevention and in the management of COVID-19. Several types of research attempted to use herbal medicines against COVID-19.

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Glycogen Phosphorylase-a is a Common Target for Anti-Diabetic Effect of Iridoid and Secoiridoid Glycosides

Journal of Pharmacy & Pharmaceutical Sciences ◽

10.18433/j3fs4f ◽

2013 ◽

Vol 16 (4) ◽

pp. 530 ◽

Cited By ~ 15

Author(s):

Hitesh B Vaidya ◽

Abeer A Ahmed ◽

Ramesh K Goyal ◽

Sukhinder K Cheema

Keyword(s):

Diabetes Mellitus ◽

Medicinal Plants ◽

Glycogen Phosphorylase ◽

Docking Studies ◽

Chemical Components ◽

Active Components ◽

Active Chemical ◽

Treatment Of Diabetes ◽

Secoiridoid Glycosides ◽

Common Target

Purpose. Diabetes mellitus is characterized by hyperglycemia resulting from defects in insulin secretion, action or both. The use of medicinal plants for the treatment of diabetes mellitus dates back from the Ebers papyrus of about 1550 B.C. One of the major problems with herbal drugs is that the active ingredients are not well defined. It is important to know the active components and their molecular interactions which will help to analyze their therapeutic efficacy and also to standardize the product. There are a number of medicinal plants known for their anti-diabetic effect that possess similarities in their active chemical components, e.g. iridoid and secoiridoid glycosides. Methods. In this study, we have compared the structure of various iridoid and secoiridoid glycosides to design a novel pharmacophore. We further developed a structure-activity relationship for the inhibition of glycogen phosphorylase-a. Conclusion. By using docking studies, we are proposing, for the first time, that inhibition of glycogen phosphorylase-a activity is a common target for iridoids and secoiridoids to elicit anti-diabetic effects. This article is open to POST-PUBLICATION REVIEW. Registered readers (see “For Readers”) may comment by clicking on ABSTRACT on the issue’s contents page.

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Immunity Boosting Medicinal Plants to Beat Covid -19 in Seraj Block of Mandi District, Himachal Pradesh

Journal of Scientific Research in Medical and Biological Sciences ◽

10.47631/jsrmbs.v2i4.337 ◽

2021 ◽

Vol 2 (4) ◽

pp. 44-56

Author(s):

Manju Lata ◽

Mohammad Jamali

Keyword(s):

Clinical Trials ◽

Drug Therapy ◽

Medicinal Plants ◽

Curcuma Longa ◽

Taraxacum Officinale ◽

Urtica Dioica ◽

Ocimum Sanctum ◽

Wide Range ◽

Herbal Plants ◽

Near Future

Purpose: This study aimed to document the present status of medicinal plants used to boost the immunity to combat Coronavirus. Materials and Methods: For the assessment and use of herbs during the Covid 19 pandemic, surveys were conducted in different villages of Seraj block. The surveys were conducted during the spread of the pandemic from 2020 to 2021. Local people were interviewed and information on the utilization of local herbs during this pandemic was recorded. Information on parts used, the procedure of use, habit, habitat, etc. was also collected. Results: A total of 58 species of medicinal plants from 27 families and 42 genera were documented. Among them, the most dominant family was Rosaceae. Most of the plants such as Morchella sp, Naustratium officinale,Taraxacum officinale ,Urtica dioica ,Allium sp,Withania foraminifera, Curcuma longa, Cannabis, Mentha, Ocimum sanctum are rich in antioxidants and have a wide range of medicinal values used to treat cough, cold, fever, and bronchitis. All these plants were used traditionally to boost immunity. Due to the covid -19 pandemic, the utilization of these herbal plants has increased many folds in the area. These medicinal plants should be made available to scientists to design clinical trials. Integration of this concept would certainly develop drug therapy in the near future. Conclusion: The study found that the use of medicinal plants has increased during COVID-19 and most of the respondents recommended medicinal plants to prevent COVID-19 and to boost immunity. More studies should be conducted to develop certain formulations.

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Identification, Prevalence and Use of Medicinal Plants in Fulbaria Upazila of Mymensingh District

The Agriculturists ◽

10.3329/agric.v7i1.5259 ◽

2010 ◽

pp. 90-95

Author(s):

MU Rashid ◽

MS Eakram

Keyword(s):

Medicinal Plants ◽

Correlation Analysis ◽

Medicinal Plant ◽

Farm Size ◽

Ocimum Sanctum ◽

Vitex Negundo ◽

Interview Schedule ◽

Organizational Participation ◽

Prevalent Species ◽

Blumea Lacera

A study was carried out in Fulbaria Upazila under Mymensingh district covering 70 homesteads from three unions namely, Kaladaha, Enayetpur and Achim-patuli. Data were collected using interview schedule during 23 February to 10 April 2004. To identify the medicinal plants and their uses, a total of 30 medicinal plant species were recorded from the study area. The most prevalent species were Bashok (Adhatoda vasica), Neem (Azadirachta indica), Nishinda (Vitex negundo), Akonda (Calotropic gigantea) Pitraj (Amoora rohituka), Shialmutra (Blumea lacera), Apang (Achyranthes aspera) and Tulsi (Ocimum sanctum). The highest proportion (48.57%) of the respondents reported about moderate use while 31.43 and 20.0% opined high and low use of medicinal plants, respectively. Correlation analysis revealed that among the selected characteristics of the farmers such as age, education, farm size, organizational participation, benefits received from medicinal plants, environmental awareness and knowledge about medicinal plants had significant relationship with the use of medicinal plants.

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Molecular Modeling Study for the Evaluation of Natural Compounds as Potential Lanosterol 14α-demethylase Inhibitors

Letters in Drug Design & Discovery ◽

10.2174/1570180818666211027114007 ◽

2021 ◽

Vol 18 ◽

Author(s):

Nidhi Rani ◽

Randhir Singh ◽

Praveen Kumar

Keyword(s):

Molecular Docking ◽

Molecular Modeling ◽

Fungal Infections ◽

Docking Study ◽

Natural Compounds ◽

Docking Studies ◽

Prosthetic Group ◽

Fungal Cell ◽

Adme Profile ◽

Target Enzyme

Background: Candida albicans is one of the most important causes of fatal fungal infections. Ergosterol, the main sterol in the fungal cell membrane, is the resultant product of Lanosterol in the presence of the enzyme Lanosterolα-demethylase (Cytochrome P450DM). This enzyme is the target enzyme of azole antifungal agents. Aim: To evaluate the antifungal potency of some of the natural compounds via molecular modeling and Absorption, Distribution, Metabolism and Excretion (ADME) study. Method: The study involved the selection and modeling of the target enzyme, followed by the refinement of the model using molecular dynamic simulation. The modelled structure of the enzyme was validated using the Ramachandran plot and Sequence determination technique. A series of natural compounds was evaluated for cytochrome P450 inhibitory activity using molecular docking studies. The structures of compounds were prepared using a Chem sketch, and molecular docking was performed using Molergo Virtual Docker (MVD) program. Results: The docking study indicated that all the natural compounds have interactivity with protein residue of 14α-demethylase, and the heme prosthetic group and water molecules are present at the active site. The data were also correlated with the synthetic compounds that were experimentally inactive against the fungus and had a low docking score. The compounds with a high dock score were further screened for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) profile, and it was predicted that these compounds can be used as lead with a good ADME profile and low toxicity. Conclusion: The natural compound, i.e., curcumin, can easily be used further for lead optimization.

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