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Abstract

Objectives:

Skin performs specific functions in the human body, particularly in the prevention of skin infections. Skin diseases are the fourth most common disease worldwide.

Materials and Methods:

The dead keratin tissue was collected from people with skin diseases in order to identify new drug candidates from traditional plants through antimicrobial exploration with B. racemosa bark extracts. The sample taken contained eight strains of fungi, which were then treated with the plant extracts. At present, the computational research was used to identify the fungicidal compound from this plant.

Results:

The methanol extracts show robust inhibition zones for A. niger, A. fumigatus, M. gypseum, B. dermatitis and it also reveals significant inhibition zones for C. albicans and C. berthlotiae. Among the extracts tested, extracts formulated with methanol suppressed the growth of the pathogens tested at doses of 25, 50, 75, and 100 μL. For the first time, the bark extracts of B. racemosa were tested against the causative agents of skin diseases.

Conclusion:

According to the present docking analysis, racemosol and pacharin represent to have the highest drug potential against tested microbial proteins. This study therefore suggests that the phytocomponents such as pacharin and racemosol may act as antibiotics in suppressing microbial growth, particularly A. fumigatus and C. albicans. According to in-silico research, we conclude that due to the existence of these metabolites, racemosol may have been exposed to antifungal effects, as these molecules can either suppress microbial growth directly or have a synergistic effect with other phyto components. Ultimately, this research would be a guide for future researchers to understand the potential of this plant and its phytochemicals.

Introduction

The human skin is a huge protective system that encloses the entire body. It plays an important role in preventing skin infections. However, some pathogenic harmful organisms cause skin infections.¹ Dermatological diseases are known to be the fourth most common diseases affecting mankind. In addition, around a third of the world's population is infected with at least one skin disease.^2–4 It affects all age groups in different ways without age prejudice.⁵ So far, >3000 dermatological infections with different symptoms and degrees of severity have been documented. Not only does it induce morbidity, but it also has a strong impact on people's quality of life.^4,6

Such diseases also have low hospitalization rates.^4,7 Few antibiotics are prescribed by doctors to control such dermatological infections; while few people engage in self-treatment after procuring medicine from pharmacies without a doctor's prescription. And even after using such antibiotics, patients have adverse effects. In fact, microorganisms such as bacteria, fungi, and viruses are resistant to antibiotics.⁸ In general, plants have been used for the treatment of skin diseases for decades.^9–13 More than 80% of the Indian population in particular rely on natural health care and use various herbal medicines to address skin problems.¹² The plant kingdom has been an inexpensive source of therapeutic medicine to cure skin diseases and their complications since ancient times.¹⁴

The Siddhas of the Siddha dynasty, who introduced the Siddha medicine in India, especially, the dynasty of Garuda Siddhars provided a lot of information on the remedial needs of this plant for skin diseases and cancers. The bark extracts of Bauhinia racemosa are also prescribed in the Ayurvedic therapy system to suppress the proliferation of cancer cells in the early stages.¹⁵ Therefore, in this research we selected B. racemosa against pathogens that could be responsible for skin diseases. At present, a possible antibiotic molecule from natural sources is required for the treatment of skin diseases. The present research was, therefore, carried out to analyze the antimicrobial abilities of B. racemose and its metabolites against dermatological infectious agents using in vitro and in silico approaches.

Materials and Methods

Collection of microbial strains

The sample was taken from where the lesions were well exposed. The edge of the lesion and the top layer of the lesions are scraped off with a glass slide (dead keratin together with pathogens) and stored in a petri dish. The samples were collected before the use of an antimicrobial agent.

Microorganisms

With the help of dermatologist Dr. V.K. Samuvel Pandiyan, samples were taken from the infected person. A total of eight fungal strains were isolated from the samples collected (Fig. 1). The isolated clinical strains were Aspergillus niger, Aspergillus fumigatus, Microsporum gypseum, Blastomyces dermatitidis, Candida albicans, Aspergillus nidulans, Cunninghamella bertholletiae and Trichosporon nikins. This study was conducted after receiving ethical approval (Reg. No. 160/1999.CPCSEA Proposal No.889) from the ethics council of Annamalai University, at Chidambaram.

FIG. 1.

Identified and cultured dermatophytes from the gathered sample.

Inoculums maintenance

All the isolated fungal strains were grown in Sabouraud dextrose agar medium at 27°C for 24 h and were modified in saline to 105 CFU/mL.

Collection of plant material

Plant materials from the sacred groves of southern India were collected at latitude of 10°51′25.416″N and altitude of 79°6′45.408″E. Then, the collected sample was identified using a standard manual and verified in an online database.¹⁶ Finally, it was stored in the herbarium cabinet of the Department of Botany, Govt. Arts College, Kumbakonam, after it was prepared as a herbarium for future references.

Preparation of plant extracts

A fresh uninfected part of the plant (bark) was obtained and properly washed in tap water to remove unwanted particles. The materials were also dried at 36°C in a shadow atmosphere. The bark was powdered and placed in a Soxhlet unit for extraction using various solvents. Then the combined solvent extract was subjected to analysis for its antifungal activities.

Antimicrobial activity

B. racemosa bark extracts were combined with various solvents such as methanol, ethyl acetate, acetone, and water to classify their antimicrobial activity. This antimicrobial research was also carried out according to Morvin Yabesh et al.¹⁷ The fungal plates were incubated at 37°C for 24 h and the grout plates were incubated at 272°C for 72–96 h. As a positive control drug, we used nystatin (prescribed drug) against fungi.

Minimum inhibitory and fungicidal concentrations

According to previous antimicrobial studies, the minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) of formulated solvent mixtures from bark of B. racemosa were determined by the microdilution method using 96-microtiter plates (flat bottom, polystyrene, Eppendor).¹⁸

Statistical analysis

The data were analyzed with a simple arithmetic mean and the standard error was compared with that of controls.¹⁷

Computational exploration

Hardware and software

Maestro v12.7 was used for computational exploration, which included Ligprep, sitemap, grid generation, and Glide XP dock.¹⁹ In this analysis, an advanced computer with a well-configured system was used to install this software and perform computerized biological exploration.

Databases

In order to know the fungicidal compounds of Bauhinia racemosa, according to the review by Prabhu et al.¹⁵ retrieved the phytochemicals of this plant from the established chemical database. The microbial proteins including CCAAT-binding transcription factor subunit HAPB of A. fumigatus (PDB ID: 6Y35) and FKBP12 apo protein in C2 space group of C. albicans (5HW6) were retrieved from the protein databank.²⁰

Molecular docking

Using the Extra Precision (XP) docking mode, the molecular docking was deployed to better understand the ligand-binding affinities, ability, and inhibition constants with the selected microbial proteins. It docks ligands flexibly to the target; the ligand complex was docked to the corresponding active centers of the microbial enzymes.²¹

Ligand preparation

This process was employed to convert the ligand molecules into a 3D structure. The drawn ligands were geometrically optimized with the force field optimized potentials for liquid simulations 2005 (OPLS 2005).²²

Results and Discussion

Dermatophytes

Samples were collected from the girl who was studying in high school and the farmers to identify the causative agents of dermatological diseases. The identified strains (Fig. 1) were then examined for antifungal and fungicidal effectiveness of B. racemosa bark with various solvents includes water, hexane, petroleum ether, and methanol. The formulated extracts were treated against pathogens in doses of 25, 50, 75, and 100 μL.

Antimicrobial activities of formulated solvents

Water

Different quantities of water (bark of B. racemosa+water) resulted in a considerable zone of inhibition for all the pathogens tested in this research. Well-established zones of inhibition against Aspergillus niger (11 ± 4.62 mm), B. dermatitidis (12 ± 2.42 mm), and A. nidulans (10 ± 1.15 mm) were observed at a dose of 25 μL; whereas moderate zones of inhibition in the plate of A. fumigatus (9 ± 0.17 mm), M. gypseum (7 ± 4.32 mm), C. albicans (8 ± 2.68) and Cunninghamella berthlotiae (7 ± 2.0.75 mm) were observed.

Quantities such as 50, 75, and 100 μL significantly improved the area of the inhibition zones from 1 to 2 mm. As a result, robust zones of inhibition against A. Niger (16 ± 1.71 mm), B. dermatitidis (17 ± 5.43 mm), and A. nidulans (15 ± 2.27 mm) were found at a dose of 100 μL. However, the zone of inhibition against C. berthlotiae, A. fumigatus, M. gypseum, and C. albicans is not much improved at a dose of 100 μL (Table 1).

Table 1.

Antimicrobial Potential of Bauhinia racemosa Barks in Different Solvents

Name of the pathogens of clinical isolates	Aqueous (μL/mL)				Hexane (μL/mL)				Petroleum (μL/mL)				Methanol (μL/mL)				Control
Name of the pathogens of clinical isolates	25	50	75	100	25	50	75	100	25	50	75	100	25	50	75	100	Control
Aspergillus Niger	11 ± 4.62	13 ± 2.42	15 ± 1.36^*	16 ± 1.71 ^**	12 ± 1.22	14 ± 3.52	16 ± 5.16	18 ± 1.04 ^**	12 ± 0.18	15 ± 8.65	17 ± 5.23^**	19 ± 0.88 ^**	13 ± 0.78	16 ± 1.21^**	18 ± 0.62^**	21 ± 0.42 ^**	18 ± 1.63^**
Aspergillus fumigatus	9 ± 0.17	10 ± .0.17	11 ± .0.37	12 ± 1.19	7 ± 1.03	9 ± 1.12	11 ± 0.62	12 ± 2.51	9 ± 0.13	11 ± 2.21	14 ± 3.17^*	17 ± 5.82 ^**	12 ± 0.93	14 ± 1.89^*	16 ± 3.06^**	18 ± 0.33 ^**	17 ± 1.94^**
Mycosporum gypseum	7 ± 4.32	9 ± 0.22	11 ± 0.11	13 ± 0.21	7 ± 1.51	8 ± 0.12	10 ± 0.31	12 ± 2.15	8 ± 3.41	10 ± 2.16	12 ± 1.20	14 ± 4.31^*	14 ± 1.33^*	16 ± 1.17^**	18 ± 3.49^**	20 ± 2.13 ^**	19 ± 1.06^**
Blastomycetes dermatitidis	12 ± 2.42	14 ± 4.13	16 ± 2.46^**	17 ± 5.43 ^**	8 ± 2.11	9 ± 4.22	11 ± 2.55	13 ± 1.11^*	8 ± 2.11	10 ± 0.49	12 ± 0.56	14 ± 2.57^*	13 ± 2.19^*	15 ± 4.55^*	17 ± 2.86^**	22 ± 1.74 ^**	20 ± 1.47^**
Candida albicans	8 ± 2.68	9 ± 5.54	11 ± 0.19	13 ± 2.73^*	7 ± 0.40	9 ± 0.16	11 ± 0.00	13 ± 2.14^*	10 ± 2.43	12 ± 5.50	14 ± 2.42^*	16 ± 1.23^**	10 ± 2.68	12 ± 241	14 ± 0.57^*	17 ± 2.33 ^**	18 ± 1.33 ^**
Aspergillus nidulans	10 ± 1.15	12 ± 3.12	13 ± 5.87	15 ± 2.27^*	8 ± 1.19	9 ± 5.01	11 ± 2.05	13 ± 2.69^*	12 ± 1.13	14 ± 0.89^*	16 ± 2.21^**	19 ± 2.71 ^**	9 ± 2.17	11 ± 1.66	13 ± 1.07	15 ± 3.09^*	19 ± 1.37^**
Cunninghamella berthlotiae	7 ± 2.0.75	8 ± 0.43	9 ± 0.87	10 ± 0.27	6 ± 1.21	7 ± 2.04	8 ± 3.19	9 ± 1.88	8 ± 0.12	9 ± 3.42	10 ± 1.57	11 ± 0.63	10 ± 0.40	12 ± 2.33	15 ± 3.11	17 ± 4.78 ^**	18 ± 2.66 ^**
Trichosporon nikins	6 ± 1.0.41	7 ± 1.21	8 ± 2.31	9 ± 2.15	6 ± 2.34	7 ± 4.14	8 ± 2.21	9 ± 4.92	7 ± 1.41	7 ± 5.01	8 ± 4.76	9 ± 2.41	9 ± 3.42	11 ± 3.41	13 ± 3.11	16 ± 3.86 ^**	17 ± 3.87 ^**

Values in bold indicate the higher zones of inhibition.

p < 0.05 was considered statistically moderate.

p < 0.01 was considered statistically significant.

Hexane

Different concentrations of the formulated hexane extracts (Bark of B. racemose+hexane) showed a considerable zone of inhibition against medicinal isolates. A robust zone of inhibition was registered for A. niger (12 ± 1.22 mm) at a dose of 25 μL, whereas moderate zones of inhibition against B. dermatitidis (8 ± 2.11 mm) and A. nidulans (8 ± 1.19 mm) were observed. The growth of A. fumigatus, M. gypseum, C. albicans, and C. berthlotiae was not strongly inhibited at a dose of 25 μL.

Quantities such as 50, 75, and 100 μL significantly improved the area of the inhibition zones from 1 to 2 mm. Finally, feasible zones of inhibition were observed on the A. niger growth plate at various doses ranging from 25 to 100 μL (Table 1). However, it has been shown that the hexane extract at a dose of 100 μL is relatively similar to those of a synthetic drug and represents a powerful dose for suppressing the growth of A. niger.

Petroleum ether

Different doses of this formulation produced significant zones of inhibition in the clinical isolates tested. A robust zone of inhibition was registered for A. niger (12 ± 0.18 mm) and A. nidulans (12 ± 1.13 mm) at a dose of 25 μL, whereas the isolates tested such as A. fumigatus (9 ± 0.13 mm), M. gypseum (8 ± 3.41 mm), B. dermatitidis (8 ± 2.11 mm), C. albicans (10 ± 2.43 mm), and C. berthlotiae (8 ± 0.12 mm) were modestly inhibited by these extracts. Quantities such as 50, 75, and 100 μL significantly improved the area of the inhibition zone from 1 to 2 mm (Table 1).

In the meantime, the hexane extracts have proven to be remarkable zones of inhibition for A. fumigatus (17 ± 5.82 mm) and A. nidulans (19 ± 2.71 mm) in a dose of 100 μL, which have the same inhibition zones as the synthetic drug. In addition, it had a significant zone of inhibition as the approved drug of A. niger. Ultimately, this amount was considered a potent dose to suppress the growth of such dermatophytic microbes.

Methanol

Different doses of this formulation produced significant zones of inhibition in the clinical isolates tested. Quantities such as 25, 50, 75, and 100 μL significantly improved the range of the inhibition zones from 1 to 2 mm in the isolates tested (Table 1). In particular, a dose of 100 μL was found to be a potent suppressant for A. niger (21 ± 0.42 mm), A. fumigatus (18 ± 0.33 mm), M. gypseum (20 ± 2.13 mm), and B. dermatitidis (22 ± 1.74 mm). This area is also known to be an effective suppressive dose for C. albicans (17 ± 2.33 mm) and C. berthlotiae (17 ± 4.78 mm). This was pretty close to the recommended antibiotic inhibition zone. This dose is also believed to be a possible suppressor of A. niger (16 ± 1.71 mm), B. dermatitidis (17 ± 5.43 mm), and A. nidulans (15 ± 2.27 mm).

The different doses of this formulation provided substantial inhibitory zones in the clinical isolates tested. According to Mark et al.,¹⁸ the concentration should also be pharmacologically important. The concentration used by Veeranan et al.²³ was much higher, having no gain from a clinical perspective. The different doses of this formulation provided substantial inhibitory zones in the clinical isolates tested. Previously, Pramila et al.²⁴ analyzed the antimicrobial potential of water with aerial parts of B. racemose, but did not use bark to analyze its microbicidal activity.

In 1999, Muhammad et al.²⁵ tested the antimicrobial properties of B. racemosa using hexane and methanol solvents. They separately tested the effectiveness of formulated solvents as antibacterial and antifungal. In the case of fungal strains, the growth of Trichophyton longifuses was inhibited by 71.04% and that of Pseudalescheria boydii by 83.80%, presumably by hexane extracts.

Dahikar et al.²⁶ proposed that a mixture of ethanol and B. racemosa bark is a suitable suppressing agent for enteric bacteria that cause food poisoning. In the strains tested, remarkable zones of inhibition against enteric pathogens Staphylococcus epidermidis, Staphylococcus aureus, Klebsiella aerogenes, Salmonella typhimurium, Salmonella Typhi, Shigella dysenteriae, Vibrio cholera, Streptococcus pneumonia, Micrococcus luteus, Aspergillus flavus, Alternaria solani and Proteus vulgaris were found. Similarly, Senthil et al.²⁷ found that the methanolic extracts of B. racemosa stems in doses of 100 g/disk and 200 g/disk had a significant antibacterial effect against P. aeruginosa, E. coli, S. typhi, S. dysenteriae, V. cholera, S. aureus, S. pneumonea, M. luteus, S. epidermidis, C. albicans, A. niger, A. flavus, and A. solani.

In addition, Muhammad et al.²⁵ previously showed that methanol extract successfully suppressed the growth of Microsporum canis, Trichophyton simii, and Trichophyton schoenleinii with high proportions of 98.44, 95.59, and 81.38, respectively. Among the extracts tested in this study, organic extracts such as hexane, petroleum ether, and methanol have consistently shown the possible inhibition zones at doses other than aqueous extract and nystatin. Through this research, we have found that methanol is a good solvent for isolating active molecules that suppress the growth of dermatological pathogens.

Previous chemical profiling studies have reported that most of the polyphenolic compounds such as alkaloids, flavonoids, tannins, terpenoids, phenols, propanoids, lipids, steroids, and coumarin have been elucidated from the bark of B. racemosa. Polyphenols such as quercetin, kaemferol, pacharin, and racemosol are typically soluble in polar solvents such as ethyl acetate and methanol.^28,29 We have, therefore, chosen this polar solvent to analyze the antimicrobial effectiveness of B. racemosa bark. According to Dahikar,²⁶ the ethyl acetate formulation of B. racemosa extracts has been shown to have a maximum zone of inhibition against S. aureus, P. vulgaris, S. epidermidis, P. aeruginosa, S. typhi, and S. typhimurium.

In this research, the polar solvent formulation of methanol extract has also shown higher inhibitory activity than other formulations, as noted in previous studies. It also helps to dissolve the bioactive compounds in the plant product and strengthens the inhibition against pathogenic microbes. According to Ashraf et al.³⁰ and Mahomoodally et al.,³¹ our recent research reports that the plant extracts typically contain antimicrobial components (terpenoids, alkaloids, and phenolic metabolites) that interact with microbial membrane proteins and enzymes to destroy them.³²

Minimum inhibitory concentration and minimum fungicidal concentration

A MIC of formulated bark extract was tested against all isolates. The MICs of the extracts varied widely between organisms. In this antimicrobial assessment, MICs of 1.04 to 7.32 g/mL were recorded, whereas fungicide concentrations of 1.02 to 7.64 g/mL were recorded (Table 2). The MICs of the extracts also varied greatly between organisms. The present results is taken from Sanjesh et al.³³ and Morvin Yabesh et al.¹⁷ as these results are similar to the current MIC and MFC ratings. This result agrees with that of Morvin Yabesh et al.,¹⁷ and Reena et al.³⁴ found that such secondary metabolites would be effective.

Table 2.

Minimum Inhibitory and Minimum Fungicidal Concentration of Formulated Extracts with Various Solvents

Formulated solvents with the barks of B. racemosa	Inhibitory and fungicidal potential of B. racemosa
	A. niger		A. fumigatus		A. nidulans		B. dermatitidis		C. albicans		C. berthlotiae		M. gypseum		T. nikins
	MIC	MFC	MIC	MFC	MIC	MFC	MIC	MFC	MIC	MFC	MIC	MFC	MIC	MFC	MIC	MFC
Aqueous (μg/mL)	1.12	1.50	—	—	3.13	6.26	4.15	1.30	6.25	3.50	—	—	7.32	7.64	—	—
Hexane (μg/mL)	6.14	4.28	1.04	1.08	—	—	7.14	2.30	6.32	2.64	8.11	4.22	6.13	4.26	—	—
Petroleum (μg/mL)	—	—	3.11	2.22	—	—	5.01	1.02	7.4	2.8	—	—	5.4	6.8	—	—
Methanol (μg/mL)	—	—	5.16	1.32	1.11	1.04	4.02	1.11	2.21	1.0	3.12	1.24	5.11	1.22	3.13	2.26
Control	4.02	5.04	4.03	8.06	5.07	4.14	2.30	3.60	2.21	3.42	3.06	2.12	3.21	2.22	—	—

MFC, minimum fungicidal concentration; MIC, minimum inhibitory concentration.

Molecular docking

A. fumigatus with phytoconstituents

This investigation revealed that racemosol had a docking score of −7.876 with an energy value of −46.353 in the binding pocket (Fig. 2 and Table 3). It is involved in hydrogen bonding contacts in LEU124, ILE121, PHE120, CYS117, ALA114, PHE113, LEU87, PRO88, ILE92, VAL95, MET96, MET154, PHE155, PHE157, LEU158, and ILE161 (Fig. 3a and Table 4). Among the contacts, the residues PHE120 and PHE157 were found to be ϕ stacking contacts between phytoconstituents and the enzymes of Aspergillus fumigatus (Fig. 3b).

FIG. 2.

Active ligand binding pocket in the protein of Anspergillus fumigates.

FIG. 3.

(a) Three-dimensional template of racemosal and the residues of Aspergillus fumigatus and (b) 2D templates show the interactions between racemosol and residues of the A. fumigatus protein.

Table 3.

Docking Scores, Binding Energies, and H Bond Interaction Values of Phytoconstituents with the Docked Aspergillus fumigatus Protein

S. No.	Ligand	Glide SP docking Score	Energy values
1.	Racemosol	−7.876	−46.353
2.	Pacharin	−7.743	−44.572

Table 4.

Binding Contacts of Protein Residues of Aspergillus fumigatus with Phytocomponents of Bauhinia racemosa

Docked complex	Hydrogen bond contacts	Pi cation interactions	Hydrophobic contacts with ligands within 3A° of A. fumigates
Racemosol with A. niger	—	PHE157 and PHE 120	LEU124, ILE121, PHE120, CYS117, ALA114, PHE113, LEU87, PRO88, ILE92, VAL95, MET96, MET154, PHE155, PHE157, LEU158, and ILE161
Pacharin with A. niger	—	—	MET126, ILE121, PHE120, ILE119, CYS117, ALA114, LEU87, HIE85, ILE84, TYR82, LEU75, ILE72, ILE71 and TYR71

Although the significant docking metrics are registered on racemosol, pacharin also had a better docking score of −7.743 with an energy value of −44.572, which is very close to that of racemosol (Table 3). It is involved in hydrogen bonding contacts in MET126, ILE121, PHE120, ILE119, CYS117, ALA114, LEU87, HIE85, ILE84, TYR82, LEU75, ILE72, ILE71, and TYR71 (Fig. 4a, b and Table 4).

FIG. 4.

Pacharin: (a) Three-dimensional and (b) 2D templates show the interactions between racemosol and residues of the A. fumigatus protein.

C. albicans with phytoconstituents

Racemosol has the desirable ability to suppress the enzymatic activity of this target molecule. It had a high docking score of −7.152 and a high binding energy of −42.171 with C. albicans as a possible drug candidate (Fig. 5 and Table 5). In this thriving active site assessment, C. albicans residues such as TYR97, VAL59, ILE60, TRP63, ILE28, PHE50, TYR30, PHE40, and PHE114 in hydrophobic contacts with racemosol were noticed and documented (Fig. 6a). Similarly, pacharin with a potential docking score of −7.004 and energy values of −41.302 is also found to be a possible drug molecule for C. albicans.

FIG. 5.

Active ligand binding pocket in the protein of Candida albicans.

FIG. 6.

Two-dimensional template shows the types of contacts formed between the C. albicans residues and the functional groups of racemosol (a) and pacharin (b).

Table 5.

Docking Scores, Binding Energies and H Bond Interaction Values of Phytoconstituents with the Docked Candida albicans Protein

S. No.	Ligand	Glide SP docking Score	Energy values
1.	Racemosol	−7.152	−42.171
2.	Pacharin	−7.004	−41.302

In this docked complex, this molecule was found to have hydrophobic contacts with C. albicans residues, including CYS52, PHE50, VAL59, ILE60, TRP63, TYR30, PHE114, LEU112, PHE40, ILE106, ILE105, and ILE102 (Fig. 6b and Table 6). As with the current investigation, an earlier computational exploration was carried out with 15 polyphenolic compounds against secreted aspartic proteinase enzyme of C. albicans.³⁵ They found that all docked polyphenolic molecules encompass the drugable docking metrics against C. albicans.

Table 6.

Binding Contacts of Protein Residues of Candida albicans with Phytocomponents of Bauhinia racemosa

Docked complex	Hydrogen bond contacts	Hydrophobic contacts with ligands within 3A° C. albicans
Racemosol with C. albicans	ASP41 (back bone chain)	TYR97, VAL59, ILE60, TRP63, ILE28, PHE50, TYR30, PHE40 and PHE114
Pacharin with C. albicans	TYR97 (back bone chain)	CYS52, PHE50, VAL59, ILE60, TRP63, TYR30, PHE114, LEU112, PHE40, ILE106, ILE105, and ILE102

According to Anchana Devi,³⁶ docking has long been a useful strategy for medicinal chemists to find a novel drug candidate for protein inhibitors quickly and inexpensively. As a result of globalization, microbial infections are increasing into life-threatening diseases, but the virulence mechanisms of the pathogens are still precisely unknown.³² Therefore, the intervention of structural biology is required to find a suitable drug candidate to suppress the growth of such microbial strains.

Conclusions and Future Perspectives

In this in vitro antimicrobial research, the crude extracts of B. racemose formulated with methanol solvent have suppressed the growth of all isolated pathogens more effectively than the approved drugs. Similarly, the in silico approach has shown that the phytochemicals of B. racemose such as pacharin and racemosol have good docking scores, energy values, and hydrogen bond contacts with microbial proteins. Based on these two explorations, we propose that the crude extracts of B. racemose formulated with methanol solvent may have significant antifungal drug potential against skin pathogens due to the existence of these metabolites.

Furthermore, we assume that these molecules could either be directly involved to expose the antifungal activities or could have synergistic activities with other phytochemicals of B. racemosa. To understand the antifungal potential of these metabolites, further research on these molecules is needed with regard to the mechanisms of action on cellular targets in skin pathogens such as A. fumigatus and C. albicans.

Footnotes

Authors' Contributions

K.K. and P.M. cultured and collected the medical samples (both contributed equally; therefore, they must be treated as cofirst authors). P.M. and N.P. assisted in preparing plant extracts. S.V. assisted in evaluating the molecular docking research. K.K. assisted in drawing the outline for the research and collected articles on the plant in a number of ways and helped to identify the plant in taxonomical aspect. G.T. took part in editing and revising of the article. K.B. took part in language revision and enhancing the article. S.P. took part in writing and structuring of the article, and also functioned as mentor to this research. All authors have read and approved the article.

Acknowledgments

Each author expresses gratitude to their respective institutions for providing the opportunity to develop this article. The authors also express their heartfelt thanks to Dr. P. Stanley Mainzen Prince, associate professor, department of biochemistry and biotechnology, Annamalai University, Annamalai Nagar, Tamil Nadu, India, for help in obtaining ethical approval for doing this research. The corresponding author expresses his thanks to the management of AnnaiVailankanni Arts and Science College, Thanjavur, for giving the time for this article.

Declarations

Author Disclosure Statement

No competing financial interests exist.

Funding Information

No funding was received for this article.

Abbreviations Used

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In Vitro and In Silico Strategies for the Assessment of Fungicidal Compounds from the Bark of Bauhinia racemosa Against Dermatitis: Clinical Isolates

Abstract

Objectives:

Materials and Methods:

Results:

Conclusion:

Introduction

Materials and Methods

Collection of microbial strains

Microorganisms

Inoculums maintenance

Collection of plant material

Preparation of plant extracts

Antimicrobial activity

Minimum inhibitory and fungicidal concentrations

Statistical analysis

Computational exploration

Hardware and software

Databases

Molecular docking

Ligand preparation

Results and Discussion

Dermatophytes

Antimicrobial activities of formulated solvents

Water

Hexane

Petroleum ether

Methanol

Minimum inhibitory concentration and minimum fungicidal concentration

Molecular docking

A. fumigatus with phytoconstituents

C. albicans with phytoconstituents

Conclusions and Future Perspectives

Footnotes

Authors' Contributions

Acknowledgments

Declarations

Author Disclosure Statement

Funding Information

Abbreviations Used

References